2-[[4-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide

C23H18ClN5O3S2 — CID 3265050

About 2-[[4-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide

2-[[4-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide (PubChem CID 3265050) has the molecular formula C23H18ClN5O3S2 and a molecular weight of 512.02 g/mol. Its IUPAC name is 2-[[4-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 3265050
• Molecular Formula: C23H18ClN5O3S2
• Molecular Weight: 512.02 g/mol
• Exact Mass: 511.05
• IUPAC Name: 2-[[4-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide
• SMILES: Cc1ccc(Cl)cc1-n1c(SCc2nc(C(=O)NCc3ccco3)cs2)nnc1-c1ccco1
• InChI: InChI=1S/C23H18ClN5O3S2/c1-14-6-7-15(24)10-18(14)29-21(19-5-3-9-32-19)27-28-23(29)34-13-20-26-17(12-33-20)22(30)25-11-16-4-2-8-31-16/h2-10,12H,11,13H2,1H3,(H,25,30)
• InChIKey: CKZZQZNOKPQHJC-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 98.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.02
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[[4-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide (CID 3265050) is 2-[[4-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[[4-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[[4-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide is Cc1ccc(Cl)cc1-n1c(SCc2nc(C(=O)NCc3ccco3)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]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide?

The InChIKey is CKZZQZNOKPQHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5O3S2/c1-14-6-7-15(24)10-18(14)29-21(19-5-3-9-32-19)27-28-23(29)34-13-20-26-17(12-33-20)22(30)25-11-16-4-2-8-31-16/h2-10,12H,11,13H2,1H3,(H,25,30).

What are the key properties of 2-[[4-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide?

2-[[4-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 512.02 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3265050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).