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

C21H15N3O3S — CID 34312443

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

[3-[(Z)-[6-oxo-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate (PubChem CID 34312443) has the molecular formula C21H15N3O3S and a molecular weight of 389.44 g/mol. Its IUPAC name is [3-[(Z)-[6-oxo-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate.

Molecular Properties

• Compound Name: [3-[(Z)-[6-oxo-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate
• PubChem CID: 34312443
• Molecular Formula: C21H15N3O3S
• Molecular Weight: 389.44 g/mol
• Exact Mass: 389.08
• IUPAC Name: [3-[(Z)-[6-oxo-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate
• SMILES: CC(=O)Oc1cccc(/C=c2\sc3nc(/C=C/c4ccccc4)nn3c2=O)c1
• InChI: InChI=1S/C21H15N3O3S/c1-14(25)27-17-9-5-8-16(12-17)13-18-20(26)24-21(28-18)22-19(23-24)11-10-15-6-3-2-4-7-15/h2-13H,1H3/b11-10+,18-13-
• InChIKey: SLRTUAPBPQUQOL-JAVCTNCCSA-N
• XLogP: 2.79
• TPSA: 73.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.44
LogP ≤ 5	2.79
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 [3-[(Z)-[6-oxo-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate?

The IUPAC name of [3-[(Z)-[6-oxo-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate (CID 34312443) is [3-[(Z)-[6-oxo-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate.

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

The canonical SMILES for [3-[(Z)-[6-oxo-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate is CC(=O)Oc1cccc(/C=c2\sc3nc(/C=C/c4ccccc4)nn3c2=O)c1.

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

The InChIKey is SLRTUAPBPQUQOL-JAVCTNCCSA-N. The full InChI is InChI=1S/C21H15N3O3S/c1-14(25)27-17-9-5-8-16(12-17)13-18-20(26)24-21(28-18)22-19(23-24)11-10-15-6-3-2-4-7-15/h2-13H,1H3/b11-10+,18-13-.

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

[3-[(Z)-[6-oxo-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate has a molecular weight of 389.44 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(Z)-[6-oxo-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate is sourced from PubChem (CID 34312443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).