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

C18H11ClFN3OS — CID 50852940

IUPAC(5Z)-2-benzyl-5-[(2-chloro-6-fluorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESO=c1/c(=C/c2c(F)cccc2Cl)sc2nc(Cc3ccccc3)nn12
InChIInChI=1S/C18H11ClFN3OS/c19-13-7-4-8-14(20)12(13)10-15-17(24)23-18(25-15)21-16(22-23)9-11-5-2-1-3-6-11/h1-8,10H,9H2/b15-10-
InChIKeyLMEHRSOZVHIQBV-GDNBJRDFSA-N
MW371.82 g/mol
LogP3.08
Rot. Bonds3

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

(5Z)-2-benzyl-5-[(2-chloro-6-fluorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 50852940) has the molecular formula C18H11ClFN3OS and a molecular weight of 371.82 g/mol. Its IUPAC name is (5Z)-2-benzyl-5-[(2-chloro-6-fluorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5Z)-2-benzyl-5-[(2-chloro-6-fluorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID50852940
Molecular FormulaC18H11ClFN3OS
Molecular Weight371.82 g/mol
Exact Mass371.03
IUPAC Name(5Z)-2-benzyl-5-[(2-chloro-6-fluorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESO=c1/c(=C/c2c(F)cccc2Cl)sc2nc(Cc3ccccc3)nn12
InChIInChI=1S/C18H11ClFN3OS/c19-13-7-4-8-14(20)12(13)10-15-17(24)23-18(25-15)21-16(22-23)9-11-5-2-1-3-6-11/h1-8,10H,9H2/b15-10-
InChIKeyLMEHRSOZVHIQBV-GDNBJRDFSA-N
XLogP3.08
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5Z)-2-benzyl-5-[(4-methylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 50852896
(5E)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2188477
(5Z)-2-benzyl-5-[(2-methylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 19256355
[3-[(Z)-(2-benzyl-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate
CID 19256379
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
6-benzyl-2-[(2-fluorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 1417462
6-benzyl-2-[(4-chlorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 1388706
5-[(2,6-dichlorophenyl)methylidene]-2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3726780
(2Z)-2-benzylidene-6-[(4-chlorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 6017214
(5Z)-5-(anthracen-9-ylmethylidene)-2-propyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 19256284
(5Z)-5-[(4-fluorophenyl)methylidene]-2-propyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 19256244
6-benzyl-2-(thiophen-2-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 1184343

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-benzyl-5-[(2-chloro-6-fluorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (5Z)-2-benzyl-5-[(2-chloro-6-fluorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 50852940) is (5Z)-2-benzyl-5-[(2-chloro-6-fluorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5Z)-2-benzyl-5-[(2-chloro-6-fluorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5Z)-2-benzyl-5-[(2-chloro-6-fluorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is O=c1/c(=C/c2c(F)cccc2Cl)sc2nc(Cc3ccccc3)nn12.
What is the InChIKey of (5Z)-2-benzyl-5-[(2-chloro-6-fluorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is LMEHRSOZVHIQBV-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H11ClFN3OS/c19-13-7-4-8-14(20)12(13)10-15-17(24)23-18(25-15)21-16(22-23)9-11-5-2-1-3-6-11/h1-8,10H,9H2/b15-10-.
What are the key properties of (5Z)-2-benzyl-5-[(2-chloro-6-fluorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5Z)-2-benzyl-5-[(2-chloro-6-fluorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 371.82 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-benzyl-5-[(2-chloro-6-fluorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 50852940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).