(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(4,5-dihydro-1,3-thiazol-2-ylamino)prop-2-enamide

C13H10ClN5O3S — CID 108852367

IUPAC(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(4,5-dihydro-1,3-thiazol-2-ylamino)prop-2-enamide
SMILESN#C/C(=C/NC1=NCCS1)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10ClN5O3S/c14-10-2-1-9(5-11(10)19(21)22)18-12(20)8(6-15)7-17-13-16-3-4-23-13/h1-2,5,7H,3-4H2,(H,16,17)(H,18,20)/b8-7-
InChIKeyQZRCCZYHAWYEOJ-FPLPWBNLSA-N
MW351.78 g/mol
LogP2.29
Rot. Bonds4

About (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(4,5-dihydro-1,3-thiazol-2-ylamino)prop-2-enamide

(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(4,5-dihydro-1,3-thiazol-2-ylamino)prop-2-enamide (PubChem CID 108852367) has the molecular formula C13H10ClN5O3S and a molecular weight of 351.78 g/mol. Its IUPAC name is (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(4,5-dihydro-1,3-thiazol-2-ylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(4,5-dihydro-1,3-thiazol-2-ylamino)prop-2-enamide
PubChem CID108852367
Molecular FormulaC13H10ClN5O3S
Molecular Weight351.78 g/mol
Exact Mass351.02
IUPAC Name(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(4,5-dihydro-1,3-thiazol-2-ylamino)prop-2-enamide
SMILESN#C/C(=C/NC1=NCCS1)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10ClN5O3S/c14-10-2-1-9(5-11(10)19(21)22)18-12(20)8(6-15)7-17-13-16-3-4-23-13/h1-2,5,7H,3-4H2,(H,16,17)(H,18,20)/b8-7-
InChIKeyQZRCCZYHAWYEOJ-FPLPWBNLSA-N
XLogP2.29
TPSA120.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.78
LogP ≤ 52.29
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

(Z)-N-(3-chlorophenyl)-2-cyano-3-(4,5-dihydro-1,3-thiazol-2-ylamino)prop-2-enamide
CID 108860532
(Z)-3-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852390
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(4,5-dihydro-1,3-thiazol-2-ylamino)prop-2-enamide
CID 108818791
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enamide
CID 108852467
(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-(prop-2-enylamino)prop-2-enamide
CID 108852316
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide
CID 108852355
(Z)-3-(5-chloro-2-methylanilino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852208
ethyl 4-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108852138
(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

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(4,5-dihydro-1,3-thiazol-2-ylamino)prop-2-enamide?
The IUPAC name of (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(4,5-dihydro-1,3-thiazol-2-ylamino)prop-2-enamide (CID 108852367) is (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(4,5-dihydro-1,3-thiazol-2-ylamino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(4,5-dihydro-1,3-thiazol-2-ylamino)prop-2-enamide?
The canonical SMILES for (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(4,5-dihydro-1,3-thiazol-2-ylamino)prop-2-enamide is N#C/C(=C/NC1=NCCS1)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(4,5-dihydro-1,3-thiazol-2-ylamino)prop-2-enamide?
The InChIKey is QZRCCZYHAWYEOJ-FPLPWBNLSA-N. The full InChI is InChI=1S/C13H10ClN5O3S/c14-10-2-1-9(5-11(10)19(21)22)18-12(20)8(6-15)7-17-13-16-3-4-23-13/h1-2,5,7H,3-4H2,(H,16,17)(H,18,20)/b8-7-.
What are the key properties of (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(4,5-dihydro-1,3-thiazol-2-ylamino)prop-2-enamide?
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(4,5-dihydro-1,3-thiazol-2-ylamino)prop-2-enamide has a molecular weight of 351.78 g/mol, XLogP of 2.29, 4 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-(4,5-dihydro-1,3-thiazol-2-ylamino)prop-2-enamide is sourced from PubChem (CID 108852367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).