4-benzoyl-1-[4-[(2E)-2-(1,3-dioxo-1-phenylbutan-2-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide

C35H26N8O6S2 — CID 129010796

IUPAC4-benzoyl-1-[4-[(2E)-2-(1,3-dioxo-1-phenylbutan-2-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide
SMILESCC(=O)/C(=N\Nc1ccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)c3ccccc3)c2-c2ccccc2)cc1)C(=O)c1ccccc1
InChIInChI=1S/C35H26N8O6S2/c1-21(44)28(32(46)24-15-9-4-10-16-24)39-38-25-17-19-26(20-18-25)43-30(22-11-5-2-6-12-22)27(31(45)23-13-7-3-8-14-23)29(42-43)33(47)37-34-40-41-35(50-34)51(36,48)49/h2-20,38H,1H3,(H2,36,48,49)(H,37,40,47)/b39-28+
InChIKeyIWUWDOWIUKXRIA-MULCNKJOSA-N
MW718.78 g/mol
LogP4.76
Rot. Bonds12

About 4-benzoyl-1-[4-[(2E)-2-(1,3-dioxo-1-phenylbutan-2-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide

4-benzoyl-1-[4-[(2E)-2-(1,3-dioxo-1-phenylbutan-2-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide (PubChem CID 129010796) has the molecular formula C35H26N8O6S2 and a molecular weight of 718.78 g/mol. Its IUPAC name is 4-benzoyl-1-[4-[(2E)-2-(1,3-dioxo-1-phenylbutan-2-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-benzoyl-1-[4-[(2E)-2-(1,3-dioxo-1-phenylbutan-2-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide
PubChem CID129010796
Molecular FormulaC35H26N8O6S2
Molecular Weight718.78 g/mol
Exact Mass718.14
IUPAC Name4-benzoyl-1-[4-[(2E)-2-(1,3-dioxo-1-phenylbutan-2-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide
SMILESCC(=O)/C(=N\Nc1ccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)c3ccccc3)c2-c2ccccc2)cc1)C(=O)c1ccccc1
InChIInChI=1S/C35H26N8O6S2/c1-21(44)28(32(46)24-15-9-4-10-16-24)39-38-25-17-19-26(20-18-25)43-30(22-11-5-2-6-12-22)27(31(45)23-13-7-3-8-14-23)29(42-43)33(47)37-34-40-41-35(50-34)51(36,48)49/h2-20,38H,1H3,(H2,36,48,49)(H,37,40,47)/b39-28+
InChIKeyIWUWDOWIUKXRIA-MULCNKJOSA-N
XLogP4.76
TPSA208.46 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.78
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-benzoyl-1-[4-[2-(2,4-dioxopentan-3-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide
CID 52914669
4-benzoyl-1-[3-[2-(2,4-dioxopentan-3-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide
CID 91935366
4-benzoyl-1-[3-[(4-hydroxyphenyl)diazenyl]phenyl]-5-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide
CID 135878387
N-(4-acetylphenyl)-4-benzoyl-1,5-diphenylpyrazole-3-carboxamide
CID 45268760
4-benzoyl-1,5-diphenyl-N-(phenylcarbamoyl)pyrazole-3-carboxamide
CID 9498377
phenyl-(1,4,5-triphenylpyrazol-3-yl)methanone
CID 59163086
6-methyl-4-oxo-1-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyridazine-3-carboxamide
CID 35568218
6-methyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
CID 146247386
ethyl 1-(3-nitrophenyl)-5-phenyl-3-[(4-sulfamoylphenyl)carbamoyl]pyrazole-4-carboxylate
CID 71508409
(5-sulfamoyl-1,3,4-thiadiazol-2-yl)carbamothioic S-acid
CID 123430728
2,3-dihydroxybenzoic acid;tris(N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide)
CID 139145084
tris(6-methyl-1H-pyridin-2-one);tris(N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide)
CID 139049939

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-1-[4-[(2E)-2-(1,3-dioxo-1-phenylbutan-2-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide?
The IUPAC name of 4-benzoyl-1-[4-[(2E)-2-(1,3-dioxo-1-phenylbutan-2-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide (CID 129010796) is 4-benzoyl-1-[4-[(2E)-2-(1,3-dioxo-1-phenylbutan-2-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide.
What is the SMILES notation for 4-benzoyl-1-[4-[(2E)-2-(1,3-dioxo-1-phenylbutan-2-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide?
The canonical SMILES for 4-benzoyl-1-[4-[(2E)-2-(1,3-dioxo-1-phenylbutan-2-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide is CC(=O)/C(=N\Nc1ccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)c3ccccc3)c2-c2ccccc2)cc1)C(=O)c1ccccc1.
What is the InChIKey of 4-benzoyl-1-[4-[(2E)-2-(1,3-dioxo-1-phenylbutan-2-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide?
The InChIKey is IWUWDOWIUKXRIA-MULCNKJOSA-N. The full InChI is InChI=1S/C35H26N8O6S2/c1-21(44)28(32(46)24-15-9-4-10-16-24)39-38-25-17-19-26(20-18-25)43-30(22-11-5-2-6-12-22)27(31(45)23-13-7-3-8-14-23)29(42-43)33(47)37-34-40-41-35(50-34)51(36,48)49/h2-20,38H,1H3,(H2,36,48,49)(H,37,40,47)/b39-28+.
What are the key properties of 4-benzoyl-1-[4-[(2E)-2-(1,3-dioxo-1-phenylbutan-2-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide?
4-benzoyl-1-[4-[(2E)-2-(1,3-dioxo-1-phenylbutan-2-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide has a molecular weight of 718.78 g/mol, XLogP of 4.76, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-1-[4-[(2E)-2-(1,3-dioxo-1-phenylbutan-2-ylidene)hydrazinyl]phenyl]-5-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 129010796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).