Name: Name:2-Propenethioamide, 3-(3-bromo-4,5-dihydroxyphenyl)-N-[(3,4,5-trihydroxyphenyl)methyl]-, (2E)-
Brand: Angene
SKU: AG00195N
Rating: 90 (10 reviews)

2-Propenethioamide, 3-(3-bromo-4,5-dihydroxyphenyl)-N-[(3,4,5-trihydroxyphenyl)methyl]-, (2E)-

CAS No.:

1384426-12-3

Catalog Number:

AG00195N

Molecular Formula:

C16H14BrNO5S

Molecular Weight:

412.2551

Catalog Number:

AG00195N

Chemical Name:

2-Propenethioamide, 3-(3-bromo-4,5-dihydroxyphenyl)-N-[(3,4,5-trihydroxyphenyl)methyl]-, (2E)-

CAS Number:

1384426-12-3

Molecular Formula:

C16H14BrNO5S

Molecular Weight:

412.2551

IUPAC Name:

(E)-3-(3-bromo-4,5-dihydroxyphenyl)-N-[(3,4,5-trihydroxyphenyl)methyl]prop-2-enethioamide

InChI:

InChI=1S/C16H14BrNO5S/c17-10-3-8(4-11(19)15(10)22)1-2-14(24)18-7-9-5-12(20)16(23)13(21)6-9/h1-6,19-23H,7H2,(H,18,24)/b2-1+

InChI Key:

NIPUPOUEGOSAAO-OWOJBTEDSA-N

SMILES:

S=C(/C=C/c1cc(O)c(c(c1)Br)O)NCc1cc(O)c(c(c1)O)O

Complexity:

454

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

410.978g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

412.254g/mol

Monoisotopic Mass:

410.978g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

145A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.6