[4-chloro-2-[(Z)-(2-methyl-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate

C14H10ClN3O3S — CID 19256165

About [4-chloro-2-[(Z)-(2-methyl-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate

[4-chloro-2-[(Z)-(2-methyl-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate (PubChem CID 19256165) has the molecular formula C14H10ClN3O3S and a molecular weight of 335.77 g/mol. Its IUPAC name is [4-chloro-2-[(Z)-(2-methyl-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-chloro-2-[(Z)-(2-methyl-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate
• PubChem CID: 19256165
• Molecular Formula: C14H10ClN3O3S
• Molecular Weight: 335.77 g/mol
• Exact Mass: 335.01
• IUPAC Name: [4-chloro-2-[(Z)-(2-methyl-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate
• SMILES: CC(=O)Oc1ccc(Cl)cc1/C=c1\sc2nc(C)nn2c1=O
• InChI: InChI=1S/C14H10ClN3O3S/c1-7-16-14-18(17-7)13(20)12(22-14)6-9-5-10(15)3-4-11(9)21-8(2)19/h3-6H,1-2H3/b12-6-
• InChIKey: ISQGDXRIFSSZTN-SDQBBNPISA-N
• XLogP: 1.59
• TPSA: 73.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	335.77
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[(Z)-(2-methyl-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate?

The IUPAC name of [4-chloro-2-[(Z)-(2-methyl-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate (CID 19256165) is [4-chloro-2-[(Z)-(2-methyl-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate.

What is the SMILES notation for [4-chloro-2-[(Z)-(2-methyl-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate?

The canonical SMILES for [4-chloro-2-[(Z)-(2-methyl-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate is CC(=O)Oc1ccc(Cl)cc1/C=c1\sc2nc(C)nn2c1=O.

What is the InChIKey of [4-chloro-2-[(Z)-(2-methyl-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate?

The InChIKey is ISQGDXRIFSSZTN-SDQBBNPISA-N. The full InChI is InChI=1S/C14H10ClN3O3S/c1-7-16-14-18(17-7)13(20)12(22-14)6-9-5-10(15)3-4-11(9)21-8(2)19/h3-6H,1-2H3/b12-6-.

What are the key properties of [4-chloro-2-[(Z)-(2-methyl-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate?

[4-chloro-2-[(Z)-(2-methyl-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate has a molecular weight of 335.77 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-2-[(Z)-(2-methyl-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate is sourced from PubChem (CID 19256165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).