(5E)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C18H11ClFN3OS — CID 2188477

IUPAC(5E)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCc1ccc(-c2nc3s/c(=C/c4c(F)cccc4Cl)c(=O)n3n2)cc1
InChIInChI=1S/C18H11ClFN3OS/c1-10-5-7-11(8-6-10)16-21-18-23(22-16)17(24)15(25-18)9-12-13(19)3-2-4-14(12)20/h2-9H,1H3/b15-9+
InChIKeySPAQIZXASIYCNA-OQLLNIDSSA-N
MW371.82 g/mol
LogP3.47
Rot. Bonds2

About (5E)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5E)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 2188477) has the molecular formula C18H11ClFN3OS and a molecular weight of 371.82 g/mol. Its IUPAC name is (5E)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5E)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID2188477
Molecular FormulaC18H11ClFN3OS
Molecular Weight371.82 g/mol
Exact Mass371.03
IUPAC Name(5E)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCc1ccc(-c2nc3s/c(=C/c4c(F)cccc4Cl)c(=O)n3n2)cc1
InChIInChI=1S/C18H11ClFN3OS/c1-10-5-7-11(8-6-10)16-21-18-23(22-16)17(24)15(25-18)9-12-13(19)3-2-4-14(12)20/h2-9H,1H3/b15-9+
InChIKeySPAQIZXASIYCNA-OQLLNIDSSA-N
XLogP3.47
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2,6-dichlorophenyl)methylidene]-2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3726780
5-[(2-chloro-6-fluorophenyl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4988306
(5Z)-2-(4-fluorophenyl)-5-[(4-methylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 931377
(5E)-5-[(3-fluorophenyl)methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2139203
(5Z)-2-(4-methylphenyl)-5-[(3-methylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 50852897
2-(4-chlorophenyl)-5-[(4-fluorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3140321
5-[(2,6-dichlorophenyl)methylidene]-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3811718
(5Z)-2-(4-methylphenyl)-5-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2139191
(5Z)-2-(4-chlorophenyl)-5-[(3-fluorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6533210
(5Z)-2-benzyl-5-[(2-chloro-6-fluorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 50852940
(5Z)-2-(4-fluorophenyl)-5-[(2-fluorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 938463
(5E)-2-(4-chlorophenyl)-5-[(3-methylthiophen-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6383705

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (5E)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 2188477) is (5E)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5E)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5E)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is Cc1ccc(-c2nc3s/c(=C/c4c(F)cccc4Cl)c(=O)n3n2)cc1.
What is the InChIKey of (5E)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is SPAQIZXASIYCNA-OQLLNIDSSA-N. The full InChI is InChI=1S/C18H11ClFN3OS/c1-10-5-7-11(8-6-10)16-21-18-23(22-16)17(24)15(25-18)9-12-13(19)3-2-4-14(12)20/h2-9H,1H3/b15-9+.
What are the key properties of (5E)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5E)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 371.82 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 2188477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).