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

C31H24FN3O5S — CID 19310332

IUPAC3-[[2-[3-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
SMILESO=C(CSc1cccc(NC(=O)/C(=C/c2ccccc2F)NC(=O)c2ccccc2)c1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C31H24FN3O5S/c32-26-15-5-4-10-21(26)17-27(35-29(37)20-8-2-1-3-9-20)30(38)34-24-13-7-14-25(18-24)41-19-28(36)33-23-12-6-11-22(16-23)31(39)40/h1-18H,19H2,(H,33,36)(H,34,38)(H,35,37)(H,39,40)/b27-17-
InChIKeyAUFUMPIZPJAQIZ-PKAZHMFMSA-N
MW569.61 g/mol
LogP5.66
Rot. Bonds10

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

3-[[2-[3-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid (PubChem CID 19310332) has the molecular formula C31H24FN3O5S and a molecular weight of 569.61 g/mol. Its IUPAC name is 3-[[2-[3-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[3-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
PubChem CID19310332
Molecular FormulaC31H24FN3O5S
Molecular Weight569.61 g/mol
Exact Mass569.14
IUPAC Name3-[[2-[3-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
SMILESO=C(CSc1cccc(NC(=O)/C(=C/c2ccccc2F)NC(=O)c2ccccc2)c1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C31H24FN3O5S/c32-26-15-5-4-10-21(26)17-27(35-29(37)20-8-2-1-3-9-20)30(38)34-24-13-7-14-25(18-24)41-19-28(36)33-23-12-6-11-22(16-23)31(39)40/h1-18H,19H2,(H,33,36)(H,34,38)(H,35,37)(H,39,40)/b27-17-
InChIKeyAUFUMPIZPJAQIZ-PKAZHMFMSA-N
XLogP5.66
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.61
LogP ≤ 55.66
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-[(E)-1-(2-fluorophenyl)-3-oxo-3-[3-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19300618
N-[(Z)-3-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19320269
N-[(E)-3-[3-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19305379
butyl 4-[[2-[3-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate
CID 19310344
N-[(Z)-3-[4-[2-(4-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187532
3-[[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-chlorobenzoic acid
CID 19305146
N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19311429
3-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 18903939
N-[(E)-1-(2,3-dichlorophenyl)-3-oxo-3-[3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19306533
N-[(E)-3-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 19311452
N-[(Z)-3-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313162
4-[[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 19308027

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-[3-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid (CID 19310332) is 3-[[2-[3-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-[3-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-[3-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid is O=C(CSc1cccc(NC(=O)/C(=C/c2ccccc2F)NC(=O)c2ccccc2)c1)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-[3-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid?
The InChIKey is AUFUMPIZPJAQIZ-PKAZHMFMSA-N. The full InChI is InChI=1S/C31H24FN3O5S/c32-26-15-5-4-10-21(26)17-27(35-29(37)20-8-2-1-3-9-20)30(38)34-24-13-7-14-25(18-24)41-19-28(36)33-23-12-6-11-22(16-23)31(39)40/h1-18H,19H2,(H,33,36)(H,34,38)(H,35,37)(H,39,40)/b27-17-.
What are the key properties of 3-[[2-[3-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid?
3-[[2-[3-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid has a molecular weight of 569.61 g/mol, XLogP of 5.66, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid is sourced from PubChem (CID 19310332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).