[2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone

C27H22Cl2N6O2S2 — CID 3523385

About [2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone

[2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone (PubChem CID 3523385) has the molecular formula C27H22Cl2N6O2S2 and a molecular weight of 597.55 g/mol. Its IUPAC name is [2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
• PubChem CID: 3523385
• Molecular Formula: C27H22Cl2N6O2S2
• Molecular Weight: 597.55 g/mol
• Exact Mass: 596.06
• IUPAC Name: [2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
• SMILES: O=C(c1csc(CSc2nnc(-c3ccco3)n2-c2ccc(Cl)cc2)n1)N1CCN(c2cccc(Cl)c2)CC1
• InChI: InChI=1S/C27H22Cl2N6O2S2/c28-18-6-8-20(9-7-18)35-25(23-5-2-14-37-23)31-32-27(35)39-17-24-30-22(16-38-24)26(36)34-12-10-33(11-13-34)21-4-1-3-19(29)15-21/h1-9,14-16H,10-13,17H2
• InChIKey: DBACOWUTSMCZAE-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 80.29 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.55
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone?

The IUPAC name of [2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone (CID 3523385) is [2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone.

What is the SMILES notation for [2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone?

The canonical SMILES for [2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone is O=C(c1csc(CSc2nnc(-c3ccco3)n2-c2ccc(Cl)cc2)n1)N1CCN(c2cccc(Cl)c2)CC1.

What is the InChIKey of [2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone?

The InChIKey is DBACOWUTSMCZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N6O2S2/c28-18-6-8-20(9-7-18)35-25(23-5-2-14-37-23)31-32-27(35)39-17-24-30-22(16-38-24)26(36)34-12-10-33(11-13-34)21-4-1-3-19(29)15-21/h1-9,14-16H,10-13,17H2.

What are the key properties of [2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone?

[2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone has a molecular weight of 597.55 g/mol, XLogP of 6.55, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 3523385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).