ethyl (5E)-4-(4-chlorophenyl)-5-(5-oxo-3-phenyl-1H-pyrazol-4-ylidene)-1,3,4-thiadiazole-2-carboxylate

C20H15ClN4O3S — CID 2816223

IUPACethyl (5E)-4-(4-chlorophenyl)-5-(5-oxo-3-phenyl-1H-pyrazol-4-ylidene)-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(Cl)cc2)/C(=C2\C(=O)NN=C2c2ccccc2)S1
InChIInChI=1S/C20H15ClN4O3S/c1-2-28-20(27)18-24-25(14-10-8-13(21)9-11-14)19(29-18)15-16(22-23-17(15)26)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,23,26)/b19-15+
InChIKeySYSGVBLEOXYQNU-XDJHFCHBSA-N
MW426.89 g/mol
LogP3.52
Rot. Bonds4

About ethyl (5E)-4-(4-chlorophenyl)-5-(5-oxo-3-phenyl-1H-pyrazol-4-ylidene)-1,3,4-thiadiazole-2-carboxylate

ethyl (5E)-4-(4-chlorophenyl)-5-(5-oxo-3-phenyl-1H-pyrazol-4-ylidene)-1,3,4-thiadiazole-2-carboxylate (PubChem CID 2816223) has the molecular formula C20H15ClN4O3S and a molecular weight of 426.89 g/mol. Its IUPAC name is ethyl (5E)-4-(4-chlorophenyl)-5-(5-oxo-3-phenyl-1H-pyrazol-4-ylidene)-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl (5E)-4-(4-chlorophenyl)-5-(5-oxo-3-phenyl-1H-pyrazol-4-ylidene)-1,3,4-thiadiazole-2-carboxylate
PubChem CID2816223
Molecular FormulaC20H15ClN4O3S
Molecular Weight426.89 g/mol
Exact Mass426.06
IUPAC Nameethyl (5E)-4-(4-chlorophenyl)-5-(5-oxo-3-phenyl-1H-pyrazol-4-ylidene)-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(Cl)cc2)/C(=C2\C(=O)NN=C2c2ccccc2)S1
InChIInChI=1S/C20H15ClN4O3S/c1-2-28-20(27)18-24-25(14-10-8-13(21)9-11-14)19(29-18)15-16(22-23-17(15)26)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,23,26)/b19-15+
InChIKeySYSGVBLEOXYQNU-XDJHFCHBSA-N
XLogP3.52
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.89
LogP ≤ 53.52
H-Bond Donors ≤ 51
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 (5Z)-5-(5-oxo-1,3-diphenylpyrazol-4-ylidene)-4-phenyl-1,3,4-thiadiazole-2-carboxylate
CID 22302240
(4E)-4-[3-(4-chlorophenyl)-5-(thiophene-2-carbonyl)-1,3,4-thiadiazol-2-ylidene]-3-phenyl-1,2-oxazol-5-one
CID 2816226
ethyl (5Z)-5-benzylidene-4-phenyl-1,3,4-thiadiazole-2-carboxylate
CID 6273661
ethyl 8-(4-bromophenyl)-4-(4-chlorophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-triene-2-carboxylate
CID 91962592
ethyl (5S)-8-(4-chlorophenyl)-4-(4-methylphenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-diene-2-carboxylate
CID 40922583
ethyl 4,4-dibromo-1-(4-chlorophenyl)-5-oxopyrazole-3-carboxylate
CID 139775569
ethyl 1-(4-chlorophenyl)pyrrole-2-carboxylate
CID 170871926
ethyl 7-acetyl-4-(4-chlorophenyl)-8-methyl-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate
CID 2954205
diethyl 1-(4-phenylphenyl)pyrrole-2,5-dicarboxylate
CID 10784928
ethyl (5R)-4-(4-bromophenyl)-4'-phenylspiro[1,3,4-thiadiazole-5,1'-2H-phthalazine]-2-carboxylate
CID 94842401
2'-(4-chlorophenyl)-5'-methyl-4-phenylspiro[1H-quinazoline-2,4'-pyrazole]-3'-one
CID 177409957
ethyl 4,5-dioxo-1-phenylpyrazole-3-carboxylate
CID 23446953

Frequently Asked Questions

What is the IUPAC name of ethyl (5E)-4-(4-chlorophenyl)-5-(5-oxo-3-phenyl-1H-pyrazol-4-ylidene)-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of ethyl (5E)-4-(4-chlorophenyl)-5-(5-oxo-3-phenyl-1H-pyrazol-4-ylidene)-1,3,4-thiadiazole-2-carboxylate (CID 2816223) is ethyl (5E)-4-(4-chlorophenyl)-5-(5-oxo-3-phenyl-1H-pyrazol-4-ylidene)-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for ethyl (5E)-4-(4-chlorophenyl)-5-(5-oxo-3-phenyl-1H-pyrazol-4-ylidene)-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for ethyl (5E)-4-(4-chlorophenyl)-5-(5-oxo-3-phenyl-1H-pyrazol-4-ylidene)-1,3,4-thiadiazole-2-carboxylate is CCOC(=O)C1=NN(c2ccc(Cl)cc2)/C(=C2\C(=O)NN=C2c2ccccc2)S1.
What is the InChIKey of ethyl (5E)-4-(4-chlorophenyl)-5-(5-oxo-3-phenyl-1H-pyrazol-4-ylidene)-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is SYSGVBLEOXYQNU-XDJHFCHBSA-N. The full InChI is InChI=1S/C20H15ClN4O3S/c1-2-28-20(27)18-24-25(14-10-8-13(21)9-11-14)19(29-18)15-16(22-23-17(15)26)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,23,26)/b19-15+.
What are the key properties of ethyl (5E)-4-(4-chlorophenyl)-5-(5-oxo-3-phenyl-1H-pyrazol-4-ylidene)-1,3,4-thiadiazole-2-carboxylate?
ethyl (5E)-4-(4-chlorophenyl)-5-(5-oxo-3-phenyl-1H-pyrazol-4-ylidene)-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 426.89 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5E)-4-(4-chlorophenyl)-5-(5-oxo-3-phenyl-1H-pyrazol-4-ylidene)-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 2816223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).