ethyl (5Z)-5-benzylidene-4-hydroxy-2-phenyliminothiophene-3-carboxylate

C20H17NO3S — CID 135411469

IUPACethyl (5Z)-5-benzylidene-4-hydroxy-2-phenyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccccc2)S/C1=N\c1ccccc1
InChIInChI=1S/C20H17NO3S/c1-2-24-20(23)17-18(22)16(13-14-9-5-3-6-10-14)25-19(17)21-15-11-7-4-8-12-15/h3-13,22H,2H2,1H3/b16-13-,21-19-
InChIKeySPEMCGWRKVTPPQ-AXNXVOTGSA-N
MW351.43 g/mol
LogP4.88
Rot. Bonds4

About ethyl (5Z)-5-benzylidene-4-hydroxy-2-phenyliminothiophene-3-carboxylate

ethyl (5Z)-5-benzylidene-4-hydroxy-2-phenyliminothiophene-3-carboxylate (PubChem CID 135411469) has the molecular formula C20H17NO3S and a molecular weight of 351.43 g/mol. Its IUPAC name is ethyl (5Z)-5-benzylidene-4-hydroxy-2-phenyliminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-5-benzylidene-4-hydroxy-2-phenyliminothiophene-3-carboxylate
PubChem CID135411469
Molecular FormulaC20H17NO3S
Molecular Weight351.43 g/mol
Exact Mass351.09
IUPAC Nameethyl (5Z)-5-benzylidene-4-hydroxy-2-phenyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccccc2)S/C1=N\c1ccccc1
InChIInChI=1S/C20H17NO3S/c1-2-24-20(23)17-18(22)16(13-14-9-5-3-6-10-14)25-19(17)21-15-11-7-4-8-12-15/h3-13,22H,2H2,1H3/b16-13-,21-19-
InChIKeySPEMCGWRKVTPPQ-AXNXVOTGSA-N
XLogP4.88
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-benzylidene-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-5-benzylidene-4-hydroxy-2-phenyliminothiophene-3-carboxylate (CID 135411469) is ethyl (5Z)-5-benzylidene-4-hydroxy-2-phenyliminothiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-5-benzylidene-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-5-benzylidene-4-hydroxy-2-phenyliminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2ccccc2)S/C1=N\c1ccccc1.
What is the InChIKey of ethyl (5Z)-5-benzylidene-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
The InChIKey is SPEMCGWRKVTPPQ-AXNXVOTGSA-N. The full InChI is InChI=1S/C20H17NO3S/c1-2-24-20(23)17-18(22)16(13-14-9-5-3-6-10-14)25-19(17)21-15-11-7-4-8-12-15/h3-13,22H,2H2,1H3/b16-13-,21-19-.
What are the key properties of ethyl (5Z)-5-benzylidene-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
ethyl (5Z)-5-benzylidene-4-hydroxy-2-phenyliminothiophene-3-carboxylate has a molecular weight of 351.43 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-5-benzylidene-4-hydroxy-2-phenyliminothiophene-3-carboxylate is sourced from PubChem (CID 135411469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).