(6E)-6-benzylidene-3-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one

C17H10ClN3OS — CID 6371569

IUPAC(6E)-6-benzylidene-3-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
SMILESO=c1/c(=C\c2ccccc2)sc2nnc(-c3ccc(Cl)cc3)n12
InChIInChI=1S/C17H10ClN3OS/c18-13-8-6-12(7-9-13)15-19-20-17-21(15)16(22)14(23-17)10-11-4-2-1-3-5-11/h1-10H/b14-10+
InChIKeyGRMVSXWUGBVLFX-GXDHUFHOSA-N
MW339.81 g/mol
LogP3.02
Rot. Bonds2

About (6E)-6-benzylidene-3-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one

(6E)-6-benzylidene-3-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one (PubChem CID 6371569) has the molecular formula C17H10ClN3OS and a molecular weight of 339.81 g/mol. Its IUPAC name is (6E)-6-benzylidene-3-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one.

Molecular Properties

Compound Name(6E)-6-benzylidene-3-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
PubChem CID6371569
Molecular FormulaC17H10ClN3OS
Molecular Weight339.81 g/mol
Exact Mass339.02
IUPAC Name(6E)-6-benzylidene-3-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
SMILESO=c1/c(=C\c2ccccc2)sc2nnc(-c3ccc(Cl)cc3)n12
InChIInChI=1S/C17H10ClN3OS/c18-13-8-6-12(7-9-13)15-19-20-17-21(15)16(22)14(23-17)10-11-4-2-1-3-5-11/h1-10H/b14-10+
InChIKeyGRMVSXWUGBVLFX-GXDHUFHOSA-N
XLogP3.02
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.81
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6E)-6-benzylidene-3-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one?
The IUPAC name of (6E)-6-benzylidene-3-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one (CID 6371569) is (6E)-6-benzylidene-3-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one.
What is the SMILES notation for (6E)-6-benzylidene-3-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one?
The canonical SMILES for (6E)-6-benzylidene-3-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one is O=c1/c(=C\c2ccccc2)sc2nnc(-c3ccc(Cl)cc3)n12.
What is the InChIKey of (6E)-6-benzylidene-3-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one?
The InChIKey is GRMVSXWUGBVLFX-GXDHUFHOSA-N. The full InChI is InChI=1S/C17H10ClN3OS/c18-13-8-6-12(7-9-13)15-19-20-17-21(15)16(22)14(23-17)10-11-4-2-1-3-5-11/h1-10H/b14-10+.
What are the key properties of (6E)-6-benzylidene-3-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one?
(6E)-6-benzylidene-3-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one has a molecular weight of 339.81 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-benzylidene-3-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one is sourced from PubChem (CID 6371569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).