(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

IUPAC(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
SMILESCc1nn(-c2ccccc2)c(-n2nnc3ccccc32)c1C1CC(c2cccs2)=NN1C1=NC(=O)/C(=C/c2ccco2)S1
InChIInChI=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-
InChIKeyBPAPBXYCSPRWEC-PKAZHMFMSA-N
MW602.71 g/mol
LogP6.39
Rot. Bonds5

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 CID122183070
Molecular FormulaC31H22N8O2S2
Molecular Weight602.71 g/mol
Exact Mass602.13
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
SMILESCc1nn(-c2ccccc2)c(-n2nnc3ccccc32)c1C1CC(c2cccs2)=NN1C1=NC(=O)/C(=C/c2ccco2)S1
InChIInChI=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-
InChIKeyBPAPBXYCSPRWEC-PKAZHMFMSA-N
XLogP6.39
TPSA106.70 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500602.71
LogP ≤ 56.39
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)-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).