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

C₃₁H₂₂N₈O₂S₂ — CID 122183070

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

(5Z)-2-[3-[5-(benzotriazol-1-yl)-3-methyl-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-(furan-2-ylmethylidene)-1,3-thiazol-4-one (PubChem CID 122183070) has the molecular formula C₃₁H₂₂N₈O₂S₂ and a molecular weight of 602.71 g/mol. Its IUPAC name is (5Z)-2-[3-[5-(benzotriazol-1-yl)-3-methyl-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-(furan-2-ylmethylidene)-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-2-[3-[5-(benzotriazol-1-yl)-3-methyl-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-(furan-2-ylmethylidene)-1,3-thiazol-4-one
• PubChem CID: 122183070
• Molecular Formula: C₃₁H₂₂N₈O₂S₂
• Molecular Weight: 602.71 g/mol
• Exact Mass: 602.13
• IUPAC Name: (5Z)-2-[3-[5-(benzotriazol-1-yl)-3-methyl-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-(furan-2-ylmethylidene)-1,3-thiazol-4-one
• SMILES: Cc1nn(-c2ccccc2)c(-n2nnc3ccccc32)c1C1CC(c2cccs2)=NN1C1=NC(=O)/C(=C/c2ccco2)S1
• InChI: InChI=1S/C31H22N8O2S2/c1-19-28(30(37(34-19)20-9-3-2-4-10-20)38-24-13-6-5-12-22(24)33-36-38)25-18-23(26-14-8-16-42-26)35-39(25)31-32-29(40)27(43-31)17-21-11-7-15-41-21/h2-17,25H,18H2,1H3/b27-17-
• InChIKey: BPAPBXYCSPRWEC-PKAZHMFMSA-N
• XLogP: 6.39
• TPSA: 106.70 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	602.71
LogP ≤ 5	6.39
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)-2-[3-[5-(benzotriazol-1-yl)-3-methyl-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-(furan-2-ylmethylidene)-1,3-thiazol-4-one?

The IUPAC name of (5Z)-2-[3-[5-(benzotriazol-1-yl)-3-methyl-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-(furan-2-ylmethylidene)-1,3-thiazol-4-one (CID 122183070) is (5Z)-2-[3-[5-(benzotriazol-1-yl)-3-methyl-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-(furan-2-ylmethylidene)-1,3-thiazol-4-one.

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

The canonical SMILES for (5Z)-2-[3-[5-(benzotriazol-1-yl)-3-methyl-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-(furan-2-ylmethylidene)-1,3-thiazol-4-one is Cc1nn(-c2ccccc2)c(-n2nnc3ccccc32)c1C1CC(c2cccs2)=NN1C1=NC(=O)/C(=C/c2ccco2)S1.

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

The InChIKey is BPAPBXYCSPRWEC-PKAZHMFMSA-N. The full InChI is InChI=1S/C31H22N8O2S2/c1-19-28(30(37(34-19)20-9-3-2-4-10-20)38-24-13-6-5-12-22(24)33-36-38)25-18-23(26-14-8-16-42-26)35-39(25)31-32-29(40)27(43-31)17-21-11-7-15-41-21/h2-17,25H,18H2,1H3/b27-17-.

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

(5Z)-2-[3-[5-(benzotriazol-1-yl)-3-methyl-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-(furan-2-ylmethylidene)-1,3-thiazol-4-one has a molecular weight of 602.71 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-[3-[5-(benzotriazol-1-yl)-3-methyl-1-phenylpyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-(furan-2-ylmethylidene)-1,3-thiazol-4-one is sourced from PubChem (CID 122183070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122183070 — identifiers, structure, computed properties (public domain)

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