4-(4-chloro-3-nitrophenyl)-2-(4-fluorophenyl)-1,3-thiazole

C15H8ClFN2O2S — CID 2781725

IUPAC4-(4-chloro-3-nitrophenyl)-2-(4-fluorophenyl)-1,3-thiazole
SMILESO=[N+]([O-])c1cc(-c2csc(-c3ccc(F)cc3)n2)ccc1Cl
InChIInChI=1S/C15H8ClFN2O2S/c16-12-6-3-10(7-14(12)19(20)21)13-8-22-15(18-13)9-1-4-11(17)5-2-9/h1-8H
InChIKeyMOSPAUAGDXXJRE-UHFFFAOYSA-N
MW334.76 g/mol
LogP5.18
Rot. Bonds3

About 4-(4-chloro-3-nitrophenyl)-2-(4-fluorophenyl)-1,3-thiazole

4-(4-chloro-3-nitrophenyl)-2-(4-fluorophenyl)-1,3-thiazole (PubChem CID 2781725) has the molecular formula C15H8ClFN2O2S and a molecular weight of 334.76 g/mol. Its IUPAC name is 4-(4-chloro-3-nitrophenyl)-2-(4-fluorophenyl)-1,3-thiazole.

Molecular Properties

Compound Name4-(4-chloro-3-nitrophenyl)-2-(4-fluorophenyl)-1,3-thiazole
PubChem CID2781725
Molecular FormulaC15H8ClFN2O2S
Molecular Weight334.76 g/mol
Exact Mass334.00
IUPAC Name4-(4-chloro-3-nitrophenyl)-2-(4-fluorophenyl)-1,3-thiazole
SMILESO=[N+]([O-])c1cc(-c2csc(-c3ccc(F)cc3)n2)ccc1Cl
InChIInChI=1S/C15H8ClFN2O2S/c16-12-6-3-10(7-14(12)19(20)21)13-8-22-15(18-13)9-1-4-11(17)5-2-9/h1-8H
InChIKeyMOSPAUAGDXXJRE-UHFFFAOYSA-N
XLogP5.18
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.76
LogP ≤ 55.18
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 4-(4-chloro-3-nitrophenyl)-2-(4-fluorophenyl)-1,3-thiazole?
The IUPAC name of 4-(4-chloro-3-nitrophenyl)-2-(4-fluorophenyl)-1,3-thiazole (CID 2781725) is 4-(4-chloro-3-nitrophenyl)-2-(4-fluorophenyl)-1,3-thiazole.
What is the SMILES notation for 4-(4-chloro-3-nitrophenyl)-2-(4-fluorophenyl)-1,3-thiazole?
The canonical SMILES for 4-(4-chloro-3-nitrophenyl)-2-(4-fluorophenyl)-1,3-thiazole is O=[N+]([O-])c1cc(-c2csc(-c3ccc(F)cc3)n2)ccc1Cl.
What is the InChIKey of 4-(4-chloro-3-nitrophenyl)-2-(4-fluorophenyl)-1,3-thiazole?
The InChIKey is MOSPAUAGDXXJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClFN2O2S/c16-12-6-3-10(7-14(12)19(20)21)13-8-22-15(18-13)9-1-4-11(17)5-2-9/h1-8H.
What are the key properties of 4-(4-chloro-3-nitrophenyl)-2-(4-fluorophenyl)-1,3-thiazole?
4-(4-chloro-3-nitrophenyl)-2-(4-fluorophenyl)-1,3-thiazole has a molecular weight of 334.76 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-nitrophenyl)-2-(4-fluorophenyl)-1,3-thiazole is sourced from PubChem (CID 2781725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).