4-[[(Z)-2-cyano-3-(2-phenylsulfanylanilino)prop-2-enoyl]amino]benzoic acid

C23H17N3O3S — CID 108823245

IUPAC4-[[(Z)-2-cyano-3-(2-phenylsulfanylanilino)prop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C/Nc1ccccc1Sc1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H17N3O3S/c24-14-17(22(27)26-18-12-10-16(11-13-18)23(28)29)15-25-20-8-4-5-9-21(20)30-19-6-2-1-3-7-19/h1-13,15,25H,(H,26,27)(H,28,29)/b17-15-
InChIKeyUCNWAJAKUTYKOC-ICFOKQHNSA-N
MW415.47 g/mol
LogP4.99
Rot. Bonds7

About 4-[[(Z)-2-cyano-3-(2-phenylsulfanylanilino)prop-2-enoyl]amino]benzoic acid

4-[[(Z)-2-cyano-3-(2-phenylsulfanylanilino)prop-2-enoyl]amino]benzoic acid (PubChem CID 108823245) has the molecular formula C23H17N3O3S and a molecular weight of 415.47 g/mol. Its IUPAC name is 4-[[(Z)-2-cyano-3-(2-phenylsulfanylanilino)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(Z)-2-cyano-3-(2-phenylsulfanylanilino)prop-2-enoyl]amino]benzoic acid
PubChem CID108823245
Molecular FormulaC23H17N3O3S
Molecular Weight415.47 g/mol
Exact Mass415.10
IUPAC Name4-[[(Z)-2-cyano-3-(2-phenylsulfanylanilino)prop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C/Nc1ccccc1Sc1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H17N3O3S/c24-14-17(22(27)26-18-12-10-16(11-13-18)23(28)29)15-25-20-8-4-5-9-21(20)30-19-6-2-1-3-7-19/h1-13,15,25H,(H,26,27)(H,28,29)/b17-15-
InChIKeyUCNWAJAKUTYKOC-ICFOKQHNSA-N
XLogP4.99
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[(Z)-2-cyano-3-(2-phenylsulfanylanilino)prop-2-enoyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-2-cyano-N-(4-methoxyphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108828462
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108821753
(Z)-2-cyano-N-(2-phenylsulfanylphenyl)-3-[4-(trifluoromethyl)anilino]prop-2-enamide
CID 108857280
(Z)-2-cyano-3-(4-iodoanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857244
(Z)-3-(2-bromoanilino)-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857240
4-[[(Z)-3-(2-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823375
(Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108843289
(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108849253
(Z)-2-cyano-N-(2-nitrophenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108816533
(Z)-2-cyano-3-[4-(diethylamino)anilino]-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857213
4-[[(Z)-3-(4-anilinoanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823324
(Z)-2-cyano-N-(1-phenylethyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108839983

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-cyano-3-(2-phenylsulfanylanilino)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-[[(Z)-2-cyano-3-(2-phenylsulfanylanilino)prop-2-enoyl]amino]benzoic acid (CID 108823245) is 4-[[(Z)-2-cyano-3-(2-phenylsulfanylanilino)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(Z)-2-cyano-3-(2-phenylsulfanylanilino)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(Z)-2-cyano-3-(2-phenylsulfanylanilino)prop-2-enoyl]amino]benzoic acid is N#C/C(=C/Nc1ccccc1Sc1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(Z)-2-cyano-3-(2-phenylsulfanylanilino)prop-2-enoyl]amino]benzoic acid?
The InChIKey is UCNWAJAKUTYKOC-ICFOKQHNSA-N. The full InChI is InChI=1S/C23H17N3O3S/c24-14-17(22(27)26-18-12-10-16(11-13-18)23(28)29)15-25-20-8-4-5-9-21(20)30-19-6-2-1-3-7-19/h1-13,15,25H,(H,26,27)(H,28,29)/b17-15-.
What are the key properties of 4-[[(Z)-2-cyano-3-(2-phenylsulfanylanilino)prop-2-enoyl]amino]benzoic acid?
4-[[(Z)-2-cyano-3-(2-phenylsulfanylanilino)prop-2-enoyl]amino]benzoic acid has a molecular weight of 415.47 g/mol, XLogP of 4.99, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-cyano-3-(2-phenylsulfanylanilino)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 108823245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).