2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenyl)acetonitrile

C17H10ClN3O2S — CID 71250683

IUPAC2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenyl)acetonitrile
SMILESN#CC(c1ccc([N+](=O)[O-])cc1)c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C17H10ClN3O2S/c18-13-5-1-12(2-6-13)16-10-24-17(20-16)15(9-19)11-3-7-14(8-4-11)21(22)23/h1-8,10,15H
InChIKeyDHISQKBWWLMVMQ-UHFFFAOYSA-N
MW355.81 g/mol
LogP5.03
Rot. Bonds4

About 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenyl)acetonitrile

2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenyl)acetonitrile (PubChem CID 71250683) has the molecular formula C17H10ClN3O2S and a molecular weight of 355.81 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenyl)acetonitrile.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenyl)acetonitrile
PubChem CID71250683
Molecular FormulaC17H10ClN3O2S
Molecular Weight355.81 g/mol
Exact Mass355.02
IUPAC Name2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenyl)acetonitrile
SMILESN#CC(c1ccc([N+](=O)[O-])cc1)c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C17H10ClN3O2S/c18-13-5-1-12(2-6-13)16-10-24-17(20-16)15(9-19)11-3-7-14(8-4-11)21(22)23/h1-8,10,15H
InChIKeyDHISQKBWWLMVMQ-UHFFFAOYSA-N
XLogP5.03
TPSA79.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.81
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanenitrile
CID 177341578
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2-chloropyrimidin-4-yl)acetonitrile
CID 90927631
2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)-3-oxopropanenitrile
CID 23800147
2-(2-chloro-5-methylpyrimidin-4-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetonitrile
CID 90994722
2-methyl-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]propanenitrile
CID 103097271
4-(4-nitrophenyl)-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-1,3-thiazole
CID 6265947
4-(4-chlorophenyl)-N-[1-(4-nitrophenyl)ethylideneamino]-1,3-thiazol-2-amine
CID 2845173
4-(4-chlorophenyl)-1,3-thiazole-2-carbonitrile
CID 75465441
CID 70381437
CID 70381437
1-[(1R,2S)-1,2-dibromo-2-(4-chlorophenyl)ethyl]-4-nitrobenzene
CID 101113752
3-(4-chlorophenyl)-2-(4-nitrophenyl)propanenitrile
CID 71721506
3-(4-chlorophenyl)-5-(4-nitrophenyl)-1,2-oxazole
CID 165349290

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenyl)acetonitrile?
The IUPAC name of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenyl)acetonitrile (CID 71250683) is 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenyl)acetonitrile.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenyl)acetonitrile?
The canonical SMILES for 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenyl)acetonitrile is N#CC(c1ccc([N+](=O)[O-])cc1)c1nc(-c2ccc(Cl)cc2)cs1.
What is the InChIKey of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenyl)acetonitrile?
The InChIKey is DHISQKBWWLMVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClN3O2S/c18-13-5-1-12(2-6-13)16-10-24-17(20-16)15(9-19)11-3-7-14(8-4-11)21(22)23/h1-8,10,15H.
What are the key properties of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenyl)acetonitrile?
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenyl)acetonitrile has a molecular weight of 355.81 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenyl)acetonitrile is sourced from PubChem (CID 71250683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).