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

C28H21N7O2S2 — CID 122183068

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

(5Z)-5-(furan-2-ylmethylidene)-2-[3-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one (PubChem CID 122183068) has the molecular formula C28H21N7O2S2 and a molecular weight of 551.66 g/mol. Its IUPAC name is (5Z)-5-(furan-2-ylmethylidene)-2-[3-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-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-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
• PubChem CID: 122183068
• Molecular Formula: C28H21N7O2S2
• Molecular Weight: 551.66 g/mol
• Exact Mass: 551.12
• IUPAC Name: (5Z)-5-(furan-2-ylmethylidene)-2-[3-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
• SMILES: Cc1nn(-c2ccccc2)c(-n2ccnc2)c1C1CC(c2cccs2)=NN1C1=NC(=O)/C(=C/c2ccco2)S1
• InChI: InChI=1S/C28H21N7O2S2/c1-18-25(27(33-12-11-29-17-33)34(31-18)19-7-3-2-4-8-19)22-16-21(23-10-6-14-38-23)32-35(22)28-30-26(36)24(39-28)15-20-9-5-13-37-20/h2-15,17,22H,16H2,1H3/b24-15-
• InChIKey: QXWJURHFGDANKD-IWIPYMOSSA-N
• XLogP: 5.84
• TPSA: 93.81 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.66
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-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-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one (CID 122183068) is (5Z)-5-(furan-2-ylmethylidene)-2-[3-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-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-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-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-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one is Cc1nn(-c2ccccc2)c(-n2ccnc2)c1C1CC(c2cccs2)=NN1C1=NC(=O)/C(=C/c2ccco2)S1.

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

The InChIKey is QXWJURHFGDANKD-IWIPYMOSSA-N. The full InChI is InChI=1S/C28H21N7O2S2/c1-18-25(27(33-12-11-29-17-33)34(31-18)19-7-3-2-4-8-19)22-16-21(23-10-6-14-38-23)32-35(22)28-30-26(36)24(39-28)15-20-9-5-13-37-20/h2-15,17,22H,16H2,1H3/b24-15-.

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

(5Z)-5-(furan-2-ylmethylidene)-2-[3-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one has a molecular weight of 551.66 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-(furan-2-ylmethylidene)-2-[3-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 122183068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).