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

C28H24ClN7O4S2 — CID 3486402

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

[2-[[4-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 3486402) has the molecular formula C28H24ClN7O4S2 and a molecular weight of 622.13 g/mol. Its IUPAC name is [2-[[4-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-[[4-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
• PubChem CID: 3486402
• Molecular Formula: C28H24ClN7O4S2
• Molecular Weight: 622.13 g/mol
• Exact Mass: 621.10
• IUPAC Name: [2-[[4-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
• SMILES: Cc1ccc(Cl)cc1-n1c(SCc2nc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cs2)nnc1-c1ccco1
• InChI: InChI=1S/C28H24ClN7O4S2/c1-18-4-5-19(29)15-23(18)35-26(24-3-2-14-40-24)31-32-28(35)42-17-25-30-22(16-41-25)27(37)34-12-10-33(11-13-34)20-6-8-21(9-7-20)36(38)39/h2-9,14-16H,10-13,17H2,1H3
• InChIKey: DGWJPGLINYKBIO-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 123.43 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	622.13
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [2-[[4-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 3486402) is [2-[[4-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

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

The canonical SMILES for [2-[[4-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is Cc1ccc(Cl)cc1-n1c(SCc2nc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cs2)nnc1-c1ccco1.

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

The InChIKey is DGWJPGLINYKBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN7O4S2/c1-18-4-5-19(29)15-23(18)35-26(24-3-2-14-40-24)31-32-28(35)42-17-25-30-22(16-41-25)27(37)34-12-10-33(11-13-34)20-6-8-21(9-7-20)36(38)39/h2-9,14-16H,10-13,17H2,1H3.

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

[2-[[4-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 622.13 g/mol, XLogP of 6.11, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 3486402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).