2-(4-chlorophenyl)-4-(4-nitrophenyl)-1,3-thiazole

C15H9ClN2O2S — CID 2742353

IUPAC2-(4-chlorophenyl)-4-(4-nitrophenyl)-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(-c2csc(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C15H9ClN2O2S/c16-12-5-1-11(2-6-12)15-17-14(9-21-15)10-3-7-13(8-4-10)18(19)20/h1-9H
InChIKeyNQEQDDTTZLWISX-UHFFFAOYSA-N
MW316.77 g/mol
LogP5.04
Rot. Bonds3

About 2-(4-chlorophenyl)-4-(4-nitrophenyl)-1,3-thiazole

2-(4-chlorophenyl)-4-(4-nitrophenyl)-1,3-thiazole (PubChem CID 2742353) has the molecular formula C15H9ClN2O2S and a molecular weight of 316.77 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-(4-nitrophenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-(4-nitrophenyl)-1,3-thiazole
PubChem CID2742353
Molecular FormulaC15H9ClN2O2S
Molecular Weight316.77 g/mol
Exact Mass316.01
IUPAC Name2-(4-chlorophenyl)-4-(4-nitrophenyl)-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(-c2csc(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C15H9ClN2O2S/c16-12-5-1-11(2-6-12)15-17-14(9-21-15)10-3-7-13(8-4-10)18(19)20/h1-9H
InChIKeyNQEQDDTTZLWISX-UHFFFAOYSA-N
XLogP5.04
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.77
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-(4-nitrophenyl)-1,3-thiazole?
The IUPAC name of 2-(4-chlorophenyl)-4-(4-nitrophenyl)-1,3-thiazole (CID 2742353) is 2-(4-chlorophenyl)-4-(4-nitrophenyl)-1,3-thiazole.
What is the SMILES notation for 2-(4-chlorophenyl)-4-(4-nitrophenyl)-1,3-thiazole?
The canonical SMILES for 2-(4-chlorophenyl)-4-(4-nitrophenyl)-1,3-thiazole is O=[N+]([O-])c1ccc(-c2csc(-c3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-4-(4-nitrophenyl)-1,3-thiazole?
The InChIKey is NQEQDDTTZLWISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN2O2S/c16-12-5-1-11(2-6-12)15-17-14(9-21-15)10-3-7-13(8-4-10)18(19)20/h1-9H.
What are the key properties of 2-(4-chlorophenyl)-4-(4-nitrophenyl)-1,3-thiazole?
2-(4-chlorophenyl)-4-(4-nitrophenyl)-1,3-thiazole has a molecular weight of 316.77 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-(4-nitrophenyl)-1,3-thiazole is sourced from PubChem (CID 2742353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).