ethyl (5Z)-5-(5-oxo-1,3-diphenylpyrazol-4-ylidene)-4-phenyl-1,3,4-thiadiazole-2-carboxylate

C26H20N4O3S — CID 22302240

IUPACethyl (5Z)-5-(5-oxo-1,3-diphenylpyrazol-4-ylidene)-4-phenyl-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)/C(=C2/C(=O)N(c3ccccc3)N=C2c2ccccc2)S1
InChIInChI=1S/C26H20N4O3S/c1-2-33-26(32)23-28-30(20-16-10-5-11-17-20)25(34-23)21-22(18-12-6-3-7-13-18)27-29(24(21)31)19-14-8-4-9-15-19/h3-17H,2H2,1H3/b25-21-
InChIKeyBAKSRGYAYUGKRA-DAFNUICNSA-N
MW468.54 g/mol
LogP4.78
Rot. Bonds5

About ethyl (5Z)-5-(5-oxo-1,3-diphenylpyrazol-4-ylidene)-4-phenyl-1,3,4-thiadiazole-2-carboxylate

ethyl (5Z)-5-(5-oxo-1,3-diphenylpyrazol-4-ylidene)-4-phenyl-1,3,4-thiadiazole-2-carboxylate (PubChem CID 22302240) has the molecular formula C26H20N4O3S and a molecular weight of 468.54 g/mol. Its IUPAC name is ethyl (5Z)-5-(5-oxo-1,3-diphenylpyrazol-4-ylidene)-4-phenyl-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-5-(5-oxo-1,3-diphenylpyrazol-4-ylidene)-4-phenyl-1,3,4-thiadiazole-2-carboxylate
PubChem CID22302240
Molecular FormulaC26H20N4O3S
Molecular Weight468.54 g/mol
Exact Mass468.13
IUPAC Nameethyl (5Z)-5-(5-oxo-1,3-diphenylpyrazol-4-ylidene)-4-phenyl-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)/C(=C2/C(=O)N(c3ccccc3)N=C2c2ccccc2)S1
InChIInChI=1S/C26H20N4O3S/c1-2-33-26(32)23-28-30(20-16-10-5-11-17-20)25(34-23)21-22(18-12-6-3-7-13-18)27-29(24(21)31)19-14-8-4-9-15-19/h3-17H,2H2,1H3/b25-21-
InChIKeyBAKSRGYAYUGKRA-DAFNUICNSA-N
XLogP4.78
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

ethyl (5E)-4-(4-chlorophenyl)-5-(5-oxo-3-phenyl-1H-pyrazol-4-ylidene)-1,3,4-thiadiazole-2-carboxylate
CID 2816223
ethyl (5Z)-5-benzylidene-4-phenyl-1,3,4-thiadiazole-2-carboxylate
CID 6273661
(4E)-4-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)-5-methyl-2-phenylpyrazol-3-one
CID 2816219
ethyl 4,5-dioxo-1-phenylpyrazole-3-carboxylate
CID 23446953
(4E)-4-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)-3-phenyl-1,2-oxazol-5-one
CID 2816228
5-(5-oxo-3-phenyl-1H-pyrazol-4-ylidene)-N,4-diphenyl-1,3,4-thiadiazole-2-carboxamide
CID 3345934
2-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)indene-1,3-dione
CID 3713658
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 4-[(3-ethoxycarbonyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-5-oxo-1-phenylpyrazole-3-carboxylate
CID 2750322
2-[2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid
CID 126096804
4-methyl-2-phenylcyclopenta[c]pyrazol-3-one
CID 69297197
diethyl 1-(4-phenylphenyl)pyrrole-2,5-dicarboxylate
CID 10784928

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-(5-oxo-1,3-diphenylpyrazol-4-ylidene)-4-phenyl-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of ethyl (5Z)-5-(5-oxo-1,3-diphenylpyrazol-4-ylidene)-4-phenyl-1,3,4-thiadiazole-2-carboxylate (CID 22302240) is ethyl (5Z)-5-(5-oxo-1,3-diphenylpyrazol-4-ylidene)-4-phenyl-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for ethyl (5Z)-5-(5-oxo-1,3-diphenylpyrazol-4-ylidene)-4-phenyl-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for ethyl (5Z)-5-(5-oxo-1,3-diphenylpyrazol-4-ylidene)-4-phenyl-1,3,4-thiadiazole-2-carboxylate is CCOC(=O)C1=NN(c2ccccc2)/C(=C2/C(=O)N(c3ccccc3)N=C2c2ccccc2)S1.
What is the InChIKey of ethyl (5Z)-5-(5-oxo-1,3-diphenylpyrazol-4-ylidene)-4-phenyl-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is BAKSRGYAYUGKRA-DAFNUICNSA-N. The full InChI is InChI=1S/C26H20N4O3S/c1-2-33-26(32)23-28-30(20-16-10-5-11-17-20)25(34-23)21-22(18-12-6-3-7-13-18)27-29(24(21)31)19-14-8-4-9-15-19/h3-17H,2H2,1H3/b25-21-.
What are the key properties of ethyl (5Z)-5-(5-oxo-1,3-diphenylpyrazol-4-ylidene)-4-phenyl-1,3,4-thiadiazole-2-carboxylate?
ethyl (5Z)-5-(5-oxo-1,3-diphenylpyrazol-4-ylidene)-4-phenyl-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 468.54 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-5-(5-oxo-1,3-diphenylpyrazol-4-ylidene)-4-phenyl-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 22302240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).