(5Z)-5-(furan-2-ylmethylidene)-2-[3-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one

C27H20N8O2S2 — CID 122183067

About (5Z)-5-(furan-2-ylmethylidene)-2-[3-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one

(5Z)-5-(furan-2-ylmethylidene)-2-[3-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one (PubChem CID 122183067) has the molecular formula C27H20N8O2S2 and a molecular weight of 552.65 g/mol. Its IUPAC name is (5Z)-5-(furan-2-ylmethylidene)-2-[3-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-5-(furan-2-ylmethylidene)-2-[3-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
• PubChem CID: 122183067
• Molecular Formula: C27H20N8O2S2
• Molecular Weight: 552.65 g/mol
• Exact Mass: 552.12
• IUPAC Name: (5Z)-5-(furan-2-ylmethylidene)-2-[3-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
• SMILES: Cc1nn(-c2ccccc2)c(-n2cncn2)c1C1CC(c2cccs2)=NN1C1=NC(=O)/C(=C/c2ccco2)S1
• InChI: InChI=1S/C27H20N8O2S2/c1-17-24(26(33-16-28-15-29-33)34(31-17)18-7-3-2-4-8-18)21-14-20(22-10-6-12-38-22)32-35(21)27-30-25(36)23(39-27)13-19-9-5-11-37-19/h2-13,15-16,21H,14H2,1H3/b23-13-
• InChIKey: QKRIGQYFCDHLED-QRVIBDJDSA-N
• XLogP: 5.24
• TPSA: 106.70 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	552.65
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(furan-2-ylmethylidene)-2-[3-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?

The IUPAC name of (5Z)-5-(furan-2-ylmethylidene)-2-[3-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one (CID 122183067) is (5Z)-5-(furan-2-ylmethylidene)-2-[3-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one.

What is the SMILES notation for (5Z)-5-(furan-2-ylmethylidene)-2-[3-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?

The canonical SMILES for (5Z)-5-(furan-2-ylmethylidene)-2-[3-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one is Cc1nn(-c2ccccc2)c(-n2cncn2)c1C1CC(c2cccs2)=NN1C1=NC(=O)/C(=C/c2ccco2)S1.

What is the InChIKey of (5Z)-5-(furan-2-ylmethylidene)-2-[3-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?

The InChIKey is QKRIGQYFCDHLED-QRVIBDJDSA-N. The full InChI is InChI=1S/C27H20N8O2S2/c1-17-24(26(33-16-28-15-29-33)34(31-17)18-7-3-2-4-8-18)21-14-20(22-10-6-12-38-22)32-35(21)27-30-25(36)23(39-27)13-19-9-5-11-37-19/h2-13,15-16,21H,14H2,1H3/b23-13-.

What are the key properties of (5Z)-5-(furan-2-ylmethylidene)-2-[3-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?

(5Z)-5-(furan-2-ylmethylidene)-2-[3-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one has a molecular weight of 552.65 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-(furan-2-ylmethylidene)-2-[3-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 122183067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).