1-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C22H16ClN5OS2 — CID 4823504

About 1-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 4823504) has the molecular formula C22H16ClN5OS2 and a molecular weight of 465.99 g/mol. Its IUPAC name is 1-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 1-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• PubChem CID: 4823504
• Molecular Formula: C22H16ClN5OS2
• Molecular Weight: 465.99 g/mol
• Exact Mass: 465.05
• IUPAC Name: 1-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• SMILES: C=CCn1c(=O)c2ccccc2n2c(SCc3csc(-c4ccccc4Cl)n3)nnc12
• InChI: InChI=1S/C22H16ClN5OS2/c1-2-11-27-20(29)16-8-4-6-10-18(16)28-21(27)25-26-22(28)31-13-14-12-30-19(24-14)15-7-3-5-9-17(15)23/h2-10,12H,1,11,13H2
• InChIKey: MIVOHIWOMPDILE-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 65.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.99
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The IUPAC name of 1-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 4823504) is 1-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

What is the SMILES notation for 1-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The canonical SMILES for 1-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is C=CCn1c(=O)c2ccccc2n2c(SCc3csc(-c4ccccc4Cl)n3)nnc12.

What is the InChIKey of 1-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The InChIKey is MIVOHIWOMPDILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN5OS2/c1-2-11-27-20(29)16-8-4-6-10-18(16)28-21(27)25-26-22(28)31-13-14-12-30-19(24-14)15-7-3-5-9-17(15)23/h2-10,12H,1,11,13H2.

What are the key properties of 1-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

1-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 465.99 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 4823504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).