5-[[2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-chlorobenzoic acid

C31H23ClFN3O5S — CID 19310617

IUPAC5-[[2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-chlorobenzoic acid
SMILESO=C(CSc1cccc(NC(=O)/C(=C/c2ccc(F)cc2)NC(=O)c2ccccc2)c1)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C31H23ClFN3O5S/c32-26-14-13-23(17-25(26)31(40)41)34-28(37)18-42-24-8-4-7-22(16-24)35-30(39)27(15-19-9-11-21(33)12-10-19)36-29(38)20-5-2-1-3-6-20/h1-17H,18H2,(H,34,37)(H,35,39)(H,36,38)(H,40,41)/b27-15-
InChIKeyFQXUQCDHNLCCQP-DICXZTSXSA-N
MW604.06 g/mol
LogP6.32
Rot. Bonds10

About 5-[[2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-chlorobenzoic acid

5-[[2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-chlorobenzoic acid (PubChem CID 19310617) has the molecular formula C31H23ClFN3O5S and a molecular weight of 604.06 g/mol. Its IUPAC name is 5-[[2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[[2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-chlorobenzoic acid
PubChem CID19310617
Molecular FormulaC31H23ClFN3O5S
Molecular Weight604.06 g/mol
Exact Mass603.10
IUPAC Name5-[[2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-chlorobenzoic acid
SMILESO=C(CSc1cccc(NC(=O)/C(=C/c2ccc(F)cc2)NC(=O)c2ccccc2)c1)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C31H23ClFN3O5S/c32-26-14-13-23(17-25(26)31(40)41)34-28(37)18-42-24-8-4-7-22(16-24)35-30(39)27(15-19-9-11-21(33)12-10-19)36-29(38)20-5-2-1-3-6-20/h1-17H,18H2,(H,34,37)(H,35,39)(H,36,38)(H,40,41)/b27-15-
InChIKeyFQXUQCDHNLCCQP-DICXZTSXSA-N
XLogP6.32
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.06
LogP ≤ 56.32
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

5-[[2-[3-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-chlorobenzoic acid
CID 19313785
N-[(Z)-3-[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310621
4-[[2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
CID 19310627
N-[(Z)-3-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304819
N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19307152
N-[(Z)-1-(4-fluorophenyl)-3-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19310605
N-[(Z)-3-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313747
N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19310624
5-[[2-[3-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-hydroxybenzoic acid
CID 19315238
N-[(Z)-3-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310616
N-[(Z)-3-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310631
4-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 19311195

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-chlorobenzoic acid?
The IUPAC name of 5-[[2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-chlorobenzoic acid (CID 19310617) is 5-[[2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[[2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-chlorobenzoic acid?
The canonical SMILES for 5-[[2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-chlorobenzoic acid is O=C(CSc1cccc(NC(=O)/C(=C/c2ccc(F)cc2)NC(=O)c2ccccc2)c1)Nc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 5-[[2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-chlorobenzoic acid?
The InChIKey is FQXUQCDHNLCCQP-DICXZTSXSA-N. The full InChI is InChI=1S/C31H23ClFN3O5S/c32-26-14-13-23(17-25(26)31(40)41)34-28(37)18-42-24-8-4-7-22(16-24)35-30(39)27(15-19-9-11-21(33)12-10-19)36-29(38)20-5-2-1-3-6-20/h1-17H,18H2,(H,34,37)(H,35,39)(H,36,38)(H,40,41)/b27-15-.
What are the key properties of 5-[[2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-chlorobenzoic acid?
5-[[2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-chlorobenzoic acid has a molecular weight of 604.06 g/mol, XLogP of 6.32, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-chlorobenzoic acid is sourced from PubChem (CID 19310617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).