4-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]benzoic acid

C15H15N3O5S — CID 108823338

IUPAC4-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C/NC1CCS(=O)(=O)C1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H15N3O5S/c16-7-11(8-17-13-5-6-24(22,23)9-13)14(19)18-12-3-1-10(2-4-12)15(20)21/h1-4,8,13,17H,5-6,9H2,(H,18,19)(H,20,21)/b11-8-
InChIKeyBJWYCRZAOQJPDL-FLIBITNWSA-N
MW349.37 g/mol
LogP0.51
Rot. Bonds5

About 4-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]benzoic acid

4-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]benzoic acid (PubChem CID 108823338) has the molecular formula C15H15N3O5S and a molecular weight of 349.37 g/mol. Its IUPAC name is 4-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]benzoic acid
PubChem CID108823338
Molecular FormulaC15H15N3O5S
Molecular Weight349.37 g/mol
Exact Mass349.07
IUPAC Name4-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C/NC1CCS(=O)(=O)C1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H15N3O5S/c16-7-11(8-17-13-5-6-24(22,23)9-13)14(19)18-12-3-1-10(2-4-12)15(20)21/h1-4,8,13,17H,5-6,9H2,(H,18,19)(H,20,21)/b11-8-
InChIKeyBJWYCRZAOQJPDL-FLIBITNWSA-N
XLogP0.51
TPSA136.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
CID 108852320
(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843382
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
CID 108850092
(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-N-(2-phenylethyl)prop-2-enamide
CID 108835234
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
CID 108823711
(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850838
(Z)-2-cyano-3-(cyclopropylamino)-N-(4-methylphenyl)prop-2-enamide
CID 108817434
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
CID 108839703
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
CID 108827811
(Z)-N-(2-chloroethyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
CID 108854558
4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoic acid
CID 108823231
4-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]butanoic acid
CID 108845989

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]benzoic acid (CID 108823338) is 4-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]benzoic acid is N#C/C(=C/NC1CCS(=O)(=O)C1)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]benzoic acid?
The InChIKey is BJWYCRZAOQJPDL-FLIBITNWSA-N. The full InChI is InChI=1S/C15H15N3O5S/c16-7-11(8-17-13-5-6-24(22,23)9-13)14(19)18-12-3-1-10(2-4-12)15(20)21/h1-4,8,13,17H,5-6,9H2,(H,18,19)(H,20,21)/b11-8-.
What are the key properties of 4-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]benzoic acid?
4-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]benzoic acid has a molecular weight of 349.37 g/mol, XLogP of 0.51, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 108823338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).