(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide

C15H16ClN3O3S — CID 108850092

IUPAC(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
SMILESCc1ccc(Cl)cc1NC(=O)/C(C#N)=C\NC1CCS(=O)(=O)C1
InChIInChI=1S/C15H16ClN3O3S/c1-10-2-3-12(16)6-14(10)19-15(20)11(7-17)8-18-13-4-5-23(21,22)9-13/h2-3,6,8,13,18H,4-5,9H2,1H3,(H,19,20)/b11-8-
InChIKeyWHIMCFAEWWVLFM-FLIBITNWSA-N
MW353.83 g/mol
LogP1.77
Rot. Bonds4

About (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide

(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide (PubChem CID 108850092) has the molecular formula C15H16ClN3O3S and a molecular weight of 353.83 g/mol. Its IUPAC name is (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
PubChem CID108850092
Molecular FormulaC15H16ClN3O3S
Molecular Weight353.83 g/mol
Exact Mass353.06
IUPAC Name(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
SMILESCc1ccc(Cl)cc1NC(=O)/C(C#N)=C\NC1CCS(=O)(=O)C1
InChIInChI=1S/C15H16ClN3O3S/c1-10-2-3-12(16)6-14(10)19-15(20)11(7-17)8-18-13-4-5-23(21,22)9-13/h2-3,6,8,13,18H,4-5,9H2,1H3,(H,19,20)/b11-8-
InChIKeyWHIMCFAEWWVLFM-FLIBITNWSA-N
XLogP1.77
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 51.77
H-Bond Donors ≤ 52
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 (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide 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)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
CID 108827811
(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843382
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
CID 108823711
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
CID 108839703
(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850838
(Z)-3-(tert-butylamino)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108849947
4-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]benzoic acid
CID 108823338
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
CID 108852320
(Z)-3-(1-adamantylamino)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108850151
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-fluoroanilino)prop-2-enamide
CID 108849985
(Z)-N-(2-chloroethyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
CID 108854558
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(cyclododecylamino)prop-2-enamide
CID 108827733

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide?
The IUPAC name of (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide (CID 108850092) is (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide.
What is the SMILES notation for (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide?
The canonical SMILES for (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide is Cc1ccc(Cl)cc1NC(=O)/C(C#N)=C\NC1CCS(=O)(=O)C1.
What is the InChIKey of (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide?
The InChIKey is WHIMCFAEWWVLFM-FLIBITNWSA-N. The full InChI is InChI=1S/C15H16ClN3O3S/c1-10-2-3-12(16)6-14(10)19-15(20)11(7-17)8-18-13-4-5-23(21,22)9-13/h2-3,6,8,13,18H,4-5,9H2,1H3,(H,19,20)/b11-8-.
What are the key properties of (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide?
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide has a molecular weight of 353.83 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide is sourced from PubChem (CID 108850092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).