3-[[2-[4-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-chlorobenzoic acid

C31H23BrClN3O5S — CID 22190939

IUPAC3-[[2-[4-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-chlorobenzoic acid
SMILESO=C(CSc1ccc(NC(=O)/C(=C/c2cccc(Br)c2)NC(=O)c2ccccc2)cc1)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C31H23BrClN3O5S/c32-22-8-4-5-19(15-22)16-27(36-29(38)20-6-2-1-3-7-20)30(39)34-23-10-12-24(13-11-23)42-18-28(37)35-26-17-21(31(40)41)9-14-25(26)33/h1-17H,18H2,(H,34,39)(H,35,37)(H,36,38)(H,40,41)/b27-16-
InChIKeyRFJKBCZMRJVRNE-YUMHPJSZSA-N
MW664.97 g/mol
LogP6.94
Rot. Bonds10

About 3-[[2-[4-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-chlorobenzoic acid

3-[[2-[4-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-chlorobenzoic acid (PubChem CID 22190939) has the molecular formula C31H23BrClN3O5S and a molecular weight of 664.97 g/mol. Its IUPAC name is 3-[[2-[4-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-[[2-[4-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-chlorobenzoic acid
PubChem CID22190939
Molecular FormulaC31H23BrClN3O5S
Molecular Weight664.97 g/mol
Exact Mass663.02
IUPAC Name3-[[2-[4-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-chlorobenzoic acid
SMILESO=C(CSc1ccc(NC(=O)/C(=C/c2cccc(Br)c2)NC(=O)c2ccccc2)cc1)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C31H23BrClN3O5S/c32-22-8-4-5-19(15-22)16-27(36-29(38)20-6-2-1-3-7-20)30(39)34-23-10-12-24(13-11-23)42-18-28(37)35-26-17-21(31(40)41)9-14-25(26)33/h1-17H,18H2,(H,34,39)(H,35,37)(H,36,38)(H,40,41)/b27-16-
InChIKeyRFJKBCZMRJVRNE-YUMHPJSZSA-N
XLogP6.94
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.97
LogP ≤ 56.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[[2-[4-[[(Z)-2-benzamido-3-(2-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-chlorobenzoic acid
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N-[(E)-3-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-(3-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide
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3-[[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
CID 19305733
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CID 19305146
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CID 19314908
N-[(Z)-1-(4-chlorophenyl)-3-[4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21384420
N-[(E)-1-(3-bromophenyl)-3-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19314901
N-[(Z)-1-(3-bromophenyl)-3-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
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N-[(Z)-3-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 22188392

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-chlorobenzoic acid?
The IUPAC name of 3-[[2-[4-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-chlorobenzoic acid (CID 22190939) is 3-[[2-[4-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-chlorobenzoic acid.
What is the SMILES notation for 3-[[2-[4-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-chlorobenzoic acid?
The canonical SMILES for 3-[[2-[4-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-chlorobenzoic acid is O=C(CSc1ccc(NC(=O)/C(=C/c2cccc(Br)c2)NC(=O)c2ccccc2)cc1)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 3-[[2-[4-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-chlorobenzoic acid?
The InChIKey is RFJKBCZMRJVRNE-YUMHPJSZSA-N. The full InChI is InChI=1S/C31H23BrClN3O5S/c32-22-8-4-5-19(15-22)16-27(36-29(38)20-6-2-1-3-7-20)30(39)34-23-10-12-24(13-11-23)42-18-28(37)35-26-17-21(31(40)41)9-14-25(26)33/h1-17H,18H2,(H,34,39)(H,35,37)(H,36,38)(H,40,41)/b27-16-.
What are the key properties of 3-[[2-[4-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-chlorobenzoic acid?
3-[[2-[4-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-chlorobenzoic acid has a molecular weight of 664.97 g/mol, XLogP of 6.94, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-chlorobenzoic acid is sourced from PubChem (CID 22190939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).