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

C15H16ClN3O3S — CID 108823711

IUPAC(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
SMILESCc1c(Cl)cccc1NC(=O)/C(C#N)=C\NC1CCS(=O)(=O)C1
InChIInChI=1S/C15H16ClN3O3S/c1-10-13(16)3-2-4-14(10)19-15(20)11(7-17)8-18-12-5-6-23(21,22)9-12/h2-4,8,12,18H,5-6,9H2,1H3,(H,19,20)/b11-8-
InChIKeyLOHYAMPTYYILFU-FLIBITNWSA-N
MW353.83 g/mol
LogP1.77
Rot. Bonds4

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

(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide (PubChem CID 108823711) has the molecular formula C15H16ClN3O3S and a molecular weight of 353.83 g/mol. Its IUPAC name is (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
PubChem CID108823711
Molecular FormulaC15H16ClN3O3S
Molecular Weight353.83 g/mol
Exact Mass353.06
IUPAC Name(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
SMILESCc1c(Cl)cccc1NC(=O)/C(C#N)=C\NC1CCS(=O)(=O)C1
InChIInChI=1S/C15H16ClN3O3S/c1-10-13(16)3-2-4-14(10)19-15(20)11(7-17)8-18-12-5-6-23(21,22)9-12/h2-4,8,12,18H,5-6,9H2,1H3,(H,19,20)/b11-8-
InChIKeyLOHYAMPTYYILFU-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-(3-chloro-2-methylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide with MolForge

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Related Compounds

(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
CID 108850092
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-methylamino]prop-2-enamide
CID 108823713
(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-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-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850838
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
CID 108835973
butyl 2-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]benzoate
CID 108856050
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(propan-2-ylamino)prop-2-enamide
CID 108823544
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)-N-(2-chlorophenyl)-2-cyano-3-(cyclohexylamino)prop-2-enamide
CID 108824294
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
CID 108839703

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide?
The IUPAC name of (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide (CID 108823711) is (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide.
What is the SMILES notation for (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide?
The canonical SMILES for (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide is Cc1c(Cl)cccc1NC(=O)/C(C#N)=C\NC1CCS(=O)(=O)C1.
What is the InChIKey of (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide?
The InChIKey is LOHYAMPTYYILFU-FLIBITNWSA-N. The full InChI is InChI=1S/C15H16ClN3O3S/c1-10-13(16)3-2-4-14(10)19-15(20)11(7-17)8-18-12-5-6-23(21,22)9-12/h2-4,8,12,18H,5-6,9H2,1H3,(H,19,20)/b11-8-.
What are the key properties of (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide?
(Z)-N-(3-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-(3-chloro-2-methylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide is sourced from PubChem (CID 108823711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).