2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetonitrile

C19H9ClN4O3S — CID 3335892

IUPAC2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetonitrile
SMILESN#CC(=C1C(=O)Nc2ccc([N+](=O)[O-])cc21)c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C19H9ClN4O3S/c20-11-3-1-10(2-4-11)16-9-28-19(23-16)14(8-21)17-13-7-12(24(26)27)5-6-15(13)22-18(17)25/h1-7,9H,(H,22,25)
InChIKeyOJDBJIBOJQPMAV-UHFFFAOYSA-N
MW408.83 g/mol
LogP4.76
Rot. Bonds3

About 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetonitrile

2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetonitrile (PubChem CID 3335892) has the molecular formula C19H9ClN4O3S and a molecular weight of 408.83 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetonitrile.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetonitrile
PubChem CID3335892
Molecular FormulaC19H9ClN4O3S
Molecular Weight408.83 g/mol
Exact Mass408.01
IUPAC Name2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetonitrile
SMILESN#CC(=C1C(=O)Nc2ccc([N+](=O)[O-])cc21)c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C19H9ClN4O3S/c20-11-3-1-10(2-4-11)16-9-28-19(23-16)14(8-21)17-13-7-12(24(26)27)5-6-15(13)22-18(17)25/h1-7,9H,(H,22,25)
InChIKeyOJDBJIBOJQPMAV-UHFFFAOYSA-N
XLogP4.76
TPSA108.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.83
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(2Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetonitrile
CID 135576469
(2Z)-2-(4-methyl-1,3-thiazol-2-yl)-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetonitrile
CID 135678997
2-(5-nitro-2-oxo-1H-indol-3-ylidene)propanedinitrile
CID 3374314
2-cyano-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetic acid
CID 85365721
(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[2-(difluoromethoxy)-5-nitrophenyl]prop-2-enenitrile
CID 75409033
N-(4-chloroanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 3753846
4-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-nitrophenolate
CID 7121362
(Z)-3-(3-chlorophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7121309
3-(3-chloroanilino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4099636
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(5-nitrofuran-2-yl)prop-2-enenitrile
CID 3749661
(3Z)-3-[(4-chlorophenyl)methylidene]-5-nitro-1H-indol-2-one
CID 134104720
methane;5-nitro-1H-indole-2,3-dione
CID 174942814

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetonitrile?
The IUPAC name of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetonitrile (CID 3335892) is 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetonitrile.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetonitrile?
The canonical SMILES for 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetonitrile is N#CC(=C1C(=O)Nc2ccc([N+](=O)[O-])cc21)c1nc(-c2ccc(Cl)cc2)cs1.
What is the InChIKey of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetonitrile?
The InChIKey is OJDBJIBOJQPMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9ClN4O3S/c20-11-3-1-10(2-4-11)16-9-28-19(23-16)14(8-21)17-13-7-12(24(26)27)5-6-15(13)22-18(17)25/h1-7,9H,(H,22,25).
What are the key properties of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetonitrile?
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetonitrile has a molecular weight of 408.83 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetonitrile is sourced from PubChem (CID 3335892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).