ethyl (5Z)-5-benzylidene-4-phenyl-1,3,4-thiadiazole-2-carboxylate

C18H16N2O2S — CID 6273661

IUPACethyl (5Z)-5-benzylidene-4-phenyl-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)/C(=C/c2ccccc2)S1
InChIInChI=1S/C18H16N2O2S/c1-2-22-18(21)17-19-20(15-11-7-4-8-12-15)16(23-17)13-14-9-5-3-6-10-14/h3-13H,2H2,1H3/b16-13-
InChIKeyBVTLEIVZZZYZMT-SSZFMOIBSA-N
MW324.41 g/mol
LogP4.11
Rot. Bonds4

About ethyl (5Z)-5-benzylidene-4-phenyl-1,3,4-thiadiazole-2-carboxylate

ethyl (5Z)-5-benzylidene-4-phenyl-1,3,4-thiadiazole-2-carboxylate (PubChem CID 6273661) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is ethyl (5Z)-5-benzylidene-4-phenyl-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-5-benzylidene-4-phenyl-1,3,4-thiadiazole-2-carboxylate
PubChem CID6273661
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Nameethyl (5Z)-5-benzylidene-4-phenyl-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)/C(=C/c2ccccc2)S1
InChIInChI=1S/C18H16N2O2S/c1-2-22-18(21)17-19-20(15-11-7-4-8-12-15)16(23-17)13-14-9-5-3-6-10-14/h3-13H,2H2,1H3/b16-13-
InChIKeyBVTLEIVZZZYZMT-SSZFMOIBSA-N
XLogP4.11
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_urea_ene(1)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-benzylidene-4-phenyl-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of ethyl (5Z)-5-benzylidene-4-phenyl-1,3,4-thiadiazole-2-carboxylate (CID 6273661) is ethyl (5Z)-5-benzylidene-4-phenyl-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for ethyl (5Z)-5-benzylidene-4-phenyl-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for ethyl (5Z)-5-benzylidene-4-phenyl-1,3,4-thiadiazole-2-carboxylate is CCOC(=O)C1=NN(c2ccccc2)/C(=C/c2ccccc2)S1.
What is the InChIKey of ethyl (5Z)-5-benzylidene-4-phenyl-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is BVTLEIVZZZYZMT-SSZFMOIBSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-2-22-18(21)17-19-20(15-11-7-4-8-12-15)16(23-17)13-14-9-5-3-6-10-14/h3-13H,2H2,1H3/b16-13-.
What are the key properties of ethyl (5Z)-5-benzylidene-4-phenyl-1,3,4-thiadiazole-2-carboxylate?
ethyl (5Z)-5-benzylidene-4-phenyl-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 324.41 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-5-benzylidene-4-phenyl-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 6273661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).