(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide

C14H13ClN4O5S — CID 108852320

IUPAC(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
SMILESN#C/C(=C/NC1CCS(=O)(=O)C1)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13ClN4O5S/c15-12-2-1-10(5-13(12)19(21)22)18-14(20)9(6-16)7-17-11-3-4-25(23,24)8-11/h1-2,5,7,11,17H,3-4,8H2,(H,18,20)/b9-7-
InChIKeyARRNOFSVTANTNL-CLFYSBASSA-N
MW384.80 g/mol
LogP1.37
Rot. Bonds5

About (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide

(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide (PubChem CID 108852320) has the molecular formula C14H13ClN4O5S and a molecular weight of 384.80 g/mol. Its IUPAC name is (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
PubChem CID108852320
Molecular FormulaC14H13ClN4O5S
Molecular Weight384.80 g/mol
Exact Mass384.03
IUPAC Name(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
SMILESN#C/C(=C/NC1CCS(=O)(=O)C1)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13ClN4O5S/c15-12-2-1-10(5-13(12)19(21)22)18-14(20)9(6-16)7-17-11-3-4-25(23,24)8-11/h1-2,5,7,11,17H,3-4,8H2,(H,18,20)/b9-7-
InChIKeyARRNOFSVTANTNL-CLFYSBASSA-N
XLogP1.37
TPSA142.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.80
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]benzoic acid
CID 108823338
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
CID 108850092
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(prop-2-enylamino)prop-2-enamide
CID 108852316
(Z)-3-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852390
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
CID 108823711
(Z)-3-(5-chloro-2-methylanilino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852208
(Z)-3-(benzhydrylamino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852182
(Z)-3-(4-chloro-3-nitroanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
CID 108853706
(E)-N-(4-chloro-3-nitrophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 19173103
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(4,5-dihydro-1,3-thiazol-2-ylamino)prop-2-enamide
CID 108852367
(Z)-3-(4-chloro-2,5-dimethoxyanilino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852402
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide
CID 108852355

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide?
The IUPAC name of (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide (CID 108852320) is (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide.
What is the SMILES notation for (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide?
The canonical SMILES for (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide is N#C/C(=C/NC1CCS(=O)(=O)C1)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide?
The InChIKey is ARRNOFSVTANTNL-CLFYSBASSA-N. The full InChI is InChI=1S/C14H13ClN4O5S/c15-12-2-1-10(5-13(12)19(21)22)18-14(20)9(6-16)7-17-11-3-4-25(23,24)8-11/h1-2,5,7,11,17H,3-4,8H2,(H,18,20)/b9-7-.
What are the key properties of (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide?
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide has a molecular weight of 384.80 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide is sourced from PubChem (CID 108852320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).