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

C17H10ClFN2O2S — CID 4855946

IUPAC2-[2-(4-chloro-3-nitrophenyl)ethenyl]-4-(4-fluorophenyl)-1,3-thiazole
SMILESO=[N+]([O-])c1cc(C=Cc2nc(-c3ccc(F)cc3)cs2)ccc1Cl
InChIInChI=1S/C17H10ClFN2O2S/c18-14-7-1-11(9-16(14)21(22)23)2-8-17-20-15(10-24-17)12-3-5-13(19)6-4-12/h1-10H
InChIKeyAPJKTTJWKZAOLM-UHFFFAOYSA-N
MW360.80 g/mol
LogP5.68
Rot. Bonds4

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

2-[2-(4-chloro-3-nitrophenyl)ethenyl]-4-(4-fluorophenyl)-1,3-thiazole (PubChem CID 4855946) has the molecular formula C17H10ClFN2O2S and a molecular weight of 360.80 g/mol. Its IUPAC name is 2-[2-(4-chloro-3-nitrophenyl)ethenyl]-4-(4-fluorophenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[2-(4-chloro-3-nitrophenyl)ethenyl]-4-(4-fluorophenyl)-1,3-thiazole
PubChem CID4855946
Molecular FormulaC17H10ClFN2O2S
Molecular Weight360.80 g/mol
Exact Mass360.01
IUPAC Name2-[2-(4-chloro-3-nitrophenyl)ethenyl]-4-(4-fluorophenyl)-1,3-thiazole
SMILESO=[N+]([O-])c1cc(C=Cc2nc(-c3ccc(F)cc3)cs2)ccc1Cl
InChIInChI=1S/C17H10ClFN2O2S/c18-14-7-1-11(9-16(14)21(22)23)2-8-17-20-15(10-24-17)12-3-5-13(19)6-4-12/h1-10H
InChIKeyAPJKTTJWKZAOLM-UHFFFAOYSA-N
XLogP5.68
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.80
LogP ≤ 55.68
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-[2-(4-chloro-3-nitrophenyl)ethenyl]-4-(4-fluorophenyl)-1,3-thiazole?
The IUPAC name of 2-[2-(4-chloro-3-nitrophenyl)ethenyl]-4-(4-fluorophenyl)-1,3-thiazole (CID 4855946) is 2-[2-(4-chloro-3-nitrophenyl)ethenyl]-4-(4-fluorophenyl)-1,3-thiazole.
What is the SMILES notation for 2-[2-(4-chloro-3-nitrophenyl)ethenyl]-4-(4-fluorophenyl)-1,3-thiazole?
The canonical SMILES for 2-[2-(4-chloro-3-nitrophenyl)ethenyl]-4-(4-fluorophenyl)-1,3-thiazole is O=[N+]([O-])c1cc(C=Cc2nc(-c3ccc(F)cc3)cs2)ccc1Cl.
What is the InChIKey of 2-[2-(4-chloro-3-nitrophenyl)ethenyl]-4-(4-fluorophenyl)-1,3-thiazole?
The InChIKey is APJKTTJWKZAOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClFN2O2S/c18-14-7-1-11(9-16(14)21(22)23)2-8-17-20-15(10-24-17)12-3-5-13(19)6-4-12/h1-10H.
What are the key properties of 2-[2-(4-chloro-3-nitrophenyl)ethenyl]-4-(4-fluorophenyl)-1,3-thiazole?
2-[2-(4-chloro-3-nitrophenyl)ethenyl]-4-(4-fluorophenyl)-1,3-thiazole has a molecular weight of 360.80 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-3-nitrophenyl)ethenyl]-4-(4-fluorophenyl)-1,3-thiazole is sourced from PubChem (CID 4855946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).