4-[[2-[4-[[(Z)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid

C37H28ClN3O5S — CID 21384112

IUPAC4-[[2-[4-[[(Z)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
SMILESO=C(Nc1ccc(SC(C(=O)Nc2ccc(C(=O)O)cc2)c2ccccc2)cc1)/C(=C/c1ccccc1Cl)NC(=O)c1ccccc1
InChIInChI=1S/C37H28ClN3O5S/c38-31-14-8-7-13-27(31)23-32(41-34(42)25-11-5-2-6-12-25)35(43)39-29-19-21-30(22-20-29)47-33(24-9-3-1-4-10-24)36(44)40-28-17-15-26(16-18-28)37(45)46/h1-23,33H,(H,39,43)(H,40,44)(H,41,42)(H,45,46)/b32-23-
InChIKeyYKVLEIGZHHUZSX-SJIPCVTESA-N
MW662.17 g/mol
LogP7.92
Rot. Bonds11

About 4-[[2-[4-[[(Z)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid

4-[[2-[4-[[(Z)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid (PubChem CID 21384112) has the molecular formula C37H28ClN3O5S and a molecular weight of 662.17 g/mol. Its IUPAC name is 4-[[2-[4-[[(Z)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[4-[[(Z)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
PubChem CID21384112
Molecular FormulaC37H28ClN3O5S
Molecular Weight662.17 g/mol
Exact Mass661.14
IUPAC Name4-[[2-[4-[[(Z)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
SMILESO=C(Nc1ccc(SC(C(=O)Nc2ccc(C(=O)O)cc2)c2ccccc2)cc1)/C(=C/c1ccccc1Cl)NC(=O)c1ccccc1
InChIInChI=1S/C37H28ClN3O5S/c38-31-14-8-7-13-27(31)23-32(41-34(42)25-11-5-2-6-12-25)35(43)39-29-19-21-30(22-20-29)47-33(24-9-3-1-4-10-24)36(44)40-28-17-15-26(16-18-28)37(45)46/h1-23,33H,(H,39,43)(H,40,44)(H,41,42)(H,45,46)/b32-23-
InChIKeyYKVLEIGZHHUZSX-SJIPCVTESA-N
XLogP7.92
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.17
LogP ≤ 57.92
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

N-[(Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21384067
5-[[2-[4-[[(Z)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid
CID 21384123
N-[(Z)-3-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19713546
N-[(Z)-3-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21384900
N-[(Z)-3-[4-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21384068
4-[[2-[3-[[(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 19307019
N-[(E)-3-[3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19305534
N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21384930
N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19713548
N-[(Z)-3-[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187600
4-[[2-[4-[[(Z)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 22188700
N-[(Z)-3-[4-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187594

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-[[(Z)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[4-[[(Z)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid (CID 21384112) is 4-[[2-[4-[[(Z)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[4-[[(Z)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[4-[[(Z)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid is O=C(Nc1ccc(SC(C(=O)Nc2ccc(C(=O)O)cc2)c2ccccc2)cc1)/C(=C/c1ccccc1Cl)NC(=O)c1ccccc1.
What is the InChIKey of 4-[[2-[4-[[(Z)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid?
The InChIKey is YKVLEIGZHHUZSX-SJIPCVTESA-N. The full InChI is InChI=1S/C37H28ClN3O5S/c38-31-14-8-7-13-27(31)23-32(41-34(42)25-11-5-2-6-12-25)35(43)39-29-19-21-30(22-20-29)47-33(24-9-3-1-4-10-24)36(44)40-28-17-15-26(16-18-28)37(45)46/h1-23,33H,(H,39,43)(H,40,44)(H,41,42)(H,45,46)/b32-23-.
What are the key properties of 4-[[2-[4-[[(Z)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid?
4-[[2-[4-[[(Z)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid has a molecular weight of 662.17 g/mol, XLogP of 7.92, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-[[(Z)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid is sourced from PubChem (CID 21384112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).