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

C32H25ClFN3O5S — CID 22187509

IUPAC3-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid
SMILESCC(Sc1ccc(NC(=O)/C(=C/c2ccccc2F)NC(=O)c2ccccc2)cc1)C(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C32H25ClFN3O5S/c1-19(29(38)36-27-18-22(32(41)42)11-16-25(27)33)43-24-14-12-23(13-15-24)35-31(40)28(17-21-9-5-6-10-26(21)34)37-30(39)20-7-3-2-4-8-20/h2-19H,1H3,(H,35,40)(H,36,38)(H,37,39)(H,41,42)/b28-17-
InChIKeyZXQQYZVCKUCWIT-QRQIAZFYSA-N
MW618.09 g/mol
LogP6.71
Rot. Bonds10

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

3-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid (PubChem CID 22187509) has the molecular formula C32H25ClFN3O5S and a molecular weight of 618.09 g/mol. Its IUPAC name is 3-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid
PubChem CID22187509
Molecular FormulaC32H25ClFN3O5S
Molecular Weight618.09 g/mol
Exact Mass617.12
IUPAC Name3-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid
SMILESCC(Sc1ccc(NC(=O)/C(=C/c2ccccc2F)NC(=O)c2ccccc2)cc1)C(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C32H25ClFN3O5S/c1-19(29(38)36-27-18-22(32(41)42)11-16-25(27)33)43-24-14-12-23(13-15-24)35-31(40)28(17-21-9-5-6-10-26(21)34)37-30(39)20-7-3-2-4-8-20/h2-19H,1H3,(H,35,40)(H,36,38)(H,37,39)(H,41,42)/b28-17-
InChIKeyZXQQYZVCKUCWIT-QRQIAZFYSA-N
XLogP6.71
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.09
LogP ≤ 56.71
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-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid
CID 22187929
N-[(Z)-3-[4-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187487
N-[(Z)-3-[4-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187486
3-[2-[4-[[(Z)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid
CID 21386071
4-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide
CID 22187518
N-[(Z)-1-(2-fluorophenyl)-3-[4-[1-(2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22187494
3-[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid
CID 19311410
N-[(Z)-3-[4-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21385204
N-[(Z)-3-[4-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21384762
N-[(Z)-3-[4-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21383924
N-[(Z)-1-(4-chlorophenyl)-3-[4-[1-(2-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21384380
N-[(Z)-3-[3-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310216

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid?
The IUPAC name of 3-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid (CID 22187509) is 3-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid.
What is the SMILES notation for 3-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid?
The canonical SMILES for 3-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid is CC(Sc1ccc(NC(=O)/C(=C/c2ccccc2F)NC(=O)c2ccccc2)cc1)C(=O)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 3-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid?
The InChIKey is ZXQQYZVCKUCWIT-QRQIAZFYSA-N. The full InChI is InChI=1S/C32H25ClFN3O5S/c1-19(29(38)36-27-18-22(32(41)42)11-16-25(27)33)43-24-14-12-23(13-15-24)35-31(40)28(17-21-9-5-6-10-26(21)34)37-30(39)20-7-3-2-4-8-20/h2-19H,1H3,(H,35,40)(H,36,38)(H,37,39)(H,41,42)/b28-17-.
What are the key properties of 3-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid?
3-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid has a molecular weight of 618.09 g/mol, XLogP of 6.71, 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-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-chlorobenzoic acid is sourced from PubChem (CID 22187509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).