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(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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(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
SMILESCc1nn(-c2ccccc2)c(-n2cncn2)c1C1CC(c2cccs2)=NN1C1=NC(=O)/C(=C/c2ccco2)S1
InChIInChI=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-
InChIKeyQKRIGQYFCDHLED-QRVIBDJDSA-N
MW552.65 g/mol
LogP5.24
Rot. Bonds5

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 CID122183067
Molecular FormulaC27H20N8O2S2
Molecular Weight552.65 g/mol
Exact Mass552.12
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
SMILESCc1nn(-c2ccccc2)c(-n2cncn2)c1C1CC(c2cccs2)=NN1C1=NC(=O)/C(=C/c2ccco2)S1
InChIInChI=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-
InChIKeyQKRIGQYFCDHLED-QRVIBDJDSA-N
XLogP5.24
TPSA106.70 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500552.65
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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).

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