5-(5-oxo-3-phenyl-1H-pyrazol-4-ylidene)-N,4-diphenyl-1,3,4-thiadiazole-2-carboxamide

C24H17N5O2S — CID 3345934

IUPAC5-(5-oxo-3-phenyl-1H-pyrazol-4-ylidene)-N,4-diphenyl-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccccc1)C1=NN(c2ccccc2)C(=C2C(=O)NN=C2c2ccccc2)S1
InChIInChI=1S/C24H17N5O2S/c30-21-19(20(26-27-21)16-10-4-1-5-11-16)24-29(18-14-8-3-9-15-18)28-23(32-24)22(31)25-17-12-6-2-7-13-17/h1-15H,(H,25,31)(H,27,30)
InChIKeyPHPOFHSCWPNFLO-UHFFFAOYSA-N
MW439.50 g/mol
LogP3.94
Rot. Bonds4

About 5-(5-oxo-3-phenyl-1H-pyrazol-4-ylidene)-N,4-diphenyl-1,3,4-thiadiazole-2-carboxamide

5-(5-oxo-3-phenyl-1H-pyrazol-4-ylidene)-N,4-diphenyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 3345934) has the molecular formula C24H17N5O2S and a molecular weight of 439.50 g/mol. Its IUPAC name is 5-(5-oxo-3-phenyl-1H-pyrazol-4-ylidene)-N,4-diphenyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-(5-oxo-3-phenyl-1H-pyrazol-4-ylidene)-N,4-diphenyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID3345934
Molecular FormulaC24H17N5O2S
Molecular Weight439.50 g/mol
Exact Mass439.11
IUPAC Name5-(5-oxo-3-phenyl-1H-pyrazol-4-ylidene)-N,4-diphenyl-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccccc1)C1=NN(c2ccccc2)C(=C2C(=O)NN=C2c2ccccc2)S1
InChIInChI=1S/C24H17N5O2S/c30-21-19(20(26-27-21)16-10-4-1-5-11-16)24-29(18-14-8-3-9-15-18)28-23(32-24)22(31)25-17-12-6-2-7-13-17/h1-15H,(H,25,31)(H,27,30)
InChIKeyPHPOFHSCWPNFLO-UHFFFAOYSA-N
XLogP3.94
TPSA86.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(5-oxo-3-phenyl-1H-pyrazol-4-ylidene)-N,4-diphenyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-(5-oxo-3-phenyl-1H-pyrazol-4-ylidene)-N,4-diphenyl-1,3,4-thiadiazole-2-carboxamide (CID 3345934) is 5-(5-oxo-3-phenyl-1H-pyrazol-4-ylidene)-N,4-diphenyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-(5-oxo-3-phenyl-1H-pyrazol-4-ylidene)-N,4-diphenyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-(5-oxo-3-phenyl-1H-pyrazol-4-ylidene)-N,4-diphenyl-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1ccccc1)C1=NN(c2ccccc2)C(=C2C(=O)NN=C2c2ccccc2)S1.
What is the InChIKey of 5-(5-oxo-3-phenyl-1H-pyrazol-4-ylidene)-N,4-diphenyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is PHPOFHSCWPNFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N5O2S/c30-21-19(20(26-27-21)16-10-4-1-5-11-16)24-29(18-14-8-3-9-15-18)28-23(32-24)22(31)25-17-12-6-2-7-13-17/h1-15H,(H,25,31)(H,27,30).
What are the key properties of 5-(5-oxo-3-phenyl-1H-pyrazol-4-ylidene)-N,4-diphenyl-1,3,4-thiadiazole-2-carboxamide?
5-(5-oxo-3-phenyl-1H-pyrazol-4-ylidene)-N,4-diphenyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 439.50 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-oxo-3-phenyl-1H-pyrazol-4-ylidene)-N,4-diphenyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 3345934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).