ethyl (5Z)-4-hydroxy-5-[(4-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate

C21H19NO4S — CID 135411423

IUPACethyl (5Z)-4-hydroxy-5-[(4-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(OC)cc2)S/C1=N\c1ccccc1
InChIInChI=1S/C21H19NO4S/c1-3-26-21(24)18-19(23)17(13-14-9-11-16(25-2)12-10-14)27-20(18)22-15-7-5-4-6-8-15/h4-13,23H,3H2,1-2H3/b17-13-,22-20-
InChIKeySBGGKMWGAYMJDE-PJICLEDRSA-N
MW381.45 g/mol
LogP4.89
Rot. Bonds5

About ethyl (5Z)-4-hydroxy-5-[(4-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate

ethyl (5Z)-4-hydroxy-5-[(4-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate (PubChem CID 135411423) has the molecular formula C21H19NO4S and a molecular weight of 381.45 g/mol. Its IUPAC name is ethyl (5Z)-4-hydroxy-5-[(4-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-4-hydroxy-5-[(4-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
PubChem CID135411423
Molecular FormulaC21H19NO4S
Molecular Weight381.45 g/mol
Exact Mass381.10
IUPAC Nameethyl (5Z)-4-hydroxy-5-[(4-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(OC)cc2)S/C1=N\c1ccccc1
InChIInChI=1S/C21H19NO4S/c1-3-26-21(24)18-19(23)17(13-14-9-11-16(25-2)12-10-14)27-20(18)22-15-7-5-4-6-8-15/h4-13,23H,3H2,1-2H3/b17-13-,22-20-
InChIKeySBGGKMWGAYMJDE-PJICLEDRSA-N
XLogP4.89
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-4-hydroxy-5-[(4-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-4-hydroxy-5-[(4-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate (CID 135411423) is ethyl (5Z)-4-hydroxy-5-[(4-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-4-hydroxy-5-[(4-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-4-hydroxy-5-[(4-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2ccc(OC)cc2)S/C1=N\c1ccccc1.
What is the InChIKey of ethyl (5Z)-4-hydroxy-5-[(4-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate?
The InChIKey is SBGGKMWGAYMJDE-PJICLEDRSA-N. The full InChI is InChI=1S/C21H19NO4S/c1-3-26-21(24)18-19(23)17(13-14-9-11-16(25-2)12-10-14)27-20(18)22-15-7-5-4-6-8-15/h4-13,23H,3H2,1-2H3/b17-13-,22-20-.
What are the key properties of ethyl (5Z)-4-hydroxy-5-[(4-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate?
ethyl (5Z)-4-hydroxy-5-[(4-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate has a molecular weight of 381.45 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-4-hydroxy-5-[(4-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate is sourced from PubChem (CID 135411423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).