2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-nitroanilino)prop-2-enenitrile

C18H11FN4O2S — CID 4050480

IUPAC2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-nitroanilino)prop-2-enenitrile
SMILESN#CC(=CNc1ccc([N+](=O)[O-])cc1)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C18H11FN4O2S/c19-14-3-1-12(2-4-14)17-11-26-18(22-17)13(9-20)10-21-15-5-7-16(8-6-15)23(24)25/h1-8,10-11,21H
InChIKeyWXRHLTYJDUDFNP-UHFFFAOYSA-N
MW366.38 g/mol
LogP4.83
Rot. Bonds5

About 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-nitroanilino)prop-2-enenitrile

2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-nitroanilino)prop-2-enenitrile (PubChem CID 4050480) has the molecular formula C18H11FN4O2S and a molecular weight of 366.38 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-nitroanilino)prop-2-enenitrile.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-nitroanilino)prop-2-enenitrile
PubChem CID4050480
Molecular FormulaC18H11FN4O2S
Molecular Weight366.38 g/mol
Exact Mass366.06
IUPAC Name2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-nitroanilino)prop-2-enenitrile
SMILESN#CC(=CNc1ccc([N+](=O)[O-])cc1)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C18H11FN4O2S/c19-14-3-1-12(2-4-14)17-11-26-18(22-17)13(9-20)10-21-15-5-7-16(8-6-15)23(24)25/h1-8,10-11,21H
InChIKeyWXRHLTYJDUDFNP-UHFFFAOYSA-N
XLogP4.83
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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

N-[4-[[(Z)-2-cyano-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide
CID 5335498
3-(3-chloroanilino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4099636
(E)-3-(3-methylanilino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6283092
(E)-3-(4-fluoro-3-nitroanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 51045231
3-(3-nitroanilino)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3659604
N-[4-[[2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide
CID 3473096
3-(4-fluoro-2-nitroanilino)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3811877
3-(3,4-dimethoxyanilino)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3728054
3-(4-methylphenyl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2840935
3-(4-ethoxyanilino)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3365836
(E)-3-(4-chloroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2253295
3-(4-methylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3721609

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-nitroanilino)prop-2-enenitrile?
The IUPAC name of 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-nitroanilino)prop-2-enenitrile (CID 4050480) is 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-nitroanilino)prop-2-enenitrile.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-nitroanilino)prop-2-enenitrile?
The canonical SMILES for 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-nitroanilino)prop-2-enenitrile is N#CC(=CNc1ccc([N+](=O)[O-])cc1)c1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-nitroanilino)prop-2-enenitrile?
The InChIKey is WXRHLTYJDUDFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11FN4O2S/c19-14-3-1-12(2-4-14)17-11-26-18(22-17)13(9-20)10-21-15-5-7-16(8-6-15)23(24)25/h1-8,10-11,21H.
What are the key properties of 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-nitroanilino)prop-2-enenitrile?
2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-nitroanilino)prop-2-enenitrile has a molecular weight of 366.38 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-nitroanilino)prop-2-enenitrile is sourced from PubChem (CID 4050480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).