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

C19H12ClN3O3S — CID 6513739

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

[4-[(Z)-[2-(4-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate (PubChem CID 6513739) has the molecular formula C19H12ClN3O3S and a molecular weight of 397.84 g/mol. Its IUPAC name is [4-[(Z)-[2-(4-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[(Z)-[2-(4-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate
• PubChem CID: 6513739
• Molecular Formula: C19H12ClN3O3S
• Molecular Weight: 397.84 g/mol
• Exact Mass: 397.03
• IUPAC Name: [4-[(Z)-[2-(4-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate
• SMILES: CC(=O)Oc1ccc(/C=c2\sc3nc(-c4ccc(Cl)cc4)nn3c2=O)cc1
• InChI: InChI=1S/C19H12ClN3O3S/c1-11(24)26-15-8-2-12(3-9-15)10-16-18(25)23-19(27-16)21-17(22-23)13-4-6-14(20)7-5-13/h2-10H,1H3/b16-10-
• InChIKey: FBFNDLWRMVPOBK-YBEGLDIGSA-N
• XLogP: 2.94
• TPSA: 73.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.84
LogP ≤ 5	2.94
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-[(Z)-[2-(4-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate?

The IUPAC name of [4-[(Z)-[2-(4-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate (CID 6513739) is [4-[(Z)-[2-(4-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate.

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

The canonical SMILES for [4-[(Z)-[2-(4-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate is CC(=O)Oc1ccc(/C=c2\sc3nc(-c4ccc(Cl)cc4)nn3c2=O)cc1.

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

The InChIKey is FBFNDLWRMVPOBK-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H12ClN3O3S/c1-11(24)26-15-8-2-12(3-9-15)10-16-18(25)23-19(27-16)21-17(22-23)13-4-6-14(20)7-5-13/h2-10H,1H3/b16-10-.

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

[4-[(Z)-[2-(4-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate has a molecular weight of 397.84 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[2-(4-chlorophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate is sourced from PubChem (CID 6513739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).