(5Z)-2-[3-[5-(benzimidazol-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

C32H23N7O2S2 — CID 122183069

IUPAC(5Z)-2-[3-[5-(benzimidazol-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
SMILESCc1nn(-c2ccccc2)c(-n2cnc3ccccc32)c1C1CC(c2cccs2)=NN1C1=NC(=O)/C(=C/c2ccco2)S1
InChIInChI=1S/C32H23N7O2S2/c1-20-29(31(38(35-20)21-9-3-2-4-10-21)37-19-33-23-12-5-6-13-25(23)37)26-18-24(27-14-8-16-42-27)36-39(26)32-34-30(40)28(43-32)17-22-11-7-15-41-22/h2-17,19,26H,18H2,1H3/b28-17-
InChIKeyBRFWKYXKJCXZNI-QRQIAZFYSA-N
MW601.72 g/mol
LogP7.00
Rot. Bonds5

About (5Z)-2-[3-[5-(benzimidazol-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-(benzimidazol-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 122183069) has the molecular formula C32H23N7O2S2 and a molecular weight of 601.72 g/mol. Its IUPAC name is (5Z)-2-[3-[5-(benzimidazol-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-(benzimidazol-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 CID122183069
Molecular FormulaC32H23N7O2S2
Molecular Weight601.72 g/mol
Exact Mass601.14
IUPAC Name(5Z)-2-[3-[5-(benzimidazol-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
SMILESCc1nn(-c2ccccc2)c(-n2cnc3ccccc32)c1C1CC(c2cccs2)=NN1C1=NC(=O)/C(=C/c2ccco2)S1
InChIInChI=1S/C32H23N7O2S2/c1-20-29(31(38(35-20)21-9-3-2-4-10-21)37-19-33-23-12-5-6-13-25(23)37)26-18-24(27-14-8-16-42-27)36-39(26)32-34-30(40)28(43-32)17-22-11-7-15-41-22/h2-17,19,26H,18H2,1H3/b28-17-
InChIKeyBRFWKYXKJCXZNI-QRQIAZFYSA-N
XLogP7.00
TPSA93.81 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.72
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-[3-[5-(benzimidazol-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-(benzimidazol-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 122183069) is (5Z)-2-[3-[5-(benzimidazol-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-(benzimidazol-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-(benzimidazol-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(-n2cnc3ccccc32)c1C1CC(c2cccs2)=NN1C1=NC(=O)/C(=C/c2ccco2)S1.
What is the InChIKey of (5Z)-2-[3-[5-(benzimidazol-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 BRFWKYXKJCXZNI-QRQIAZFYSA-N. The full InChI is InChI=1S/C32H23N7O2S2/c1-20-29(31(38(35-20)21-9-3-2-4-10-21)37-19-33-23-12-5-6-13-25(23)37)26-18-24(27-14-8-16-42-27)36-39(26)32-34-30(40)28(43-32)17-22-11-7-15-41-22/h2-17,19,26H,18H2,1H3/b28-17-.
What are the key properties of (5Z)-2-[3-[5-(benzimidazol-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-(benzimidazol-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 601.72 g/mol, XLogP of 7.00, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-[3-[5-(benzimidazol-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 122183069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).