2-(2-chlorophenyl)-4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole

C21H17ClN4S2 — CID 19728046

About 2-(2-chlorophenyl)-4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole

2-(2-chlorophenyl)-4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole (PubChem CID 19728046) has the molecular formula C21H17ClN4S2 and a molecular weight of 424.98 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole.

Molecular Properties

• Compound Name: 2-(2-chlorophenyl)-4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
• PubChem CID: 19728046
• Molecular Formula: C21H17ClN4S2
• Molecular Weight: 424.98 g/mol
• Exact Mass: 424.06
• IUPAC Name: 2-(2-chlorophenyl)-4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
• SMILES: C=CCn1c(SCc2csc(-c3ccccc3Cl)n2)nnc1-c1ccccc1
• InChI: InChI=1S/C21H17ClN4S2/c1-2-12-26-19(15-8-4-3-5-9-15)24-25-21(26)28-14-16-13-27-20(23-16)17-10-6-7-11-18(17)22/h2-11,13H,1,12,14H2
• InChIKey: LDPZKEREUIXDGH-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 43.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.98
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole?

The IUPAC name of 2-(2-chlorophenyl)-4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole (CID 19728046) is 2-(2-chlorophenyl)-4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole.

What is the SMILES notation for 2-(2-chlorophenyl)-4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole?

The canonical SMILES for 2-(2-chlorophenyl)-4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole is C=CCn1c(SCc2csc(-c3ccccc3Cl)n2)nnc1-c1ccccc1.

What is the InChIKey of 2-(2-chlorophenyl)-4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole?

The InChIKey is LDPZKEREUIXDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4S2/c1-2-12-26-19(15-8-4-3-5-9-15)24-25-21(26)28-14-16-13-27-20(23-16)17-10-6-7-11-18(17)22/h2-11,13H,1,12,14H2.

What are the key properties of 2-(2-chlorophenyl)-4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole?

2-(2-chlorophenyl)-4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole has a molecular weight of 424.98 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chlorophenyl)-4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 19728046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).