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

C20H16ClNO3S — CID 135408133

IUPACethyl 5-[(2-chlorophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2ccccc2Cl)S/C1=N\c1ccccc1
InChIInChI=1S/C20H16ClNO3S/c1-2-25-20(24)17-18(23)16(12-13-8-6-7-11-15(13)21)26-19(17)22-14-9-4-3-5-10-14/h3-12,23H,2H2,1H3/b16-12?,22-19-
InChIKeyRNWRYTPIZGPXHA-VUJNJAFXSA-N
MW385.87 g/mol
LogP5.53
Rot. Bonds4

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

ethyl 5-[(2-chlorophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate (PubChem CID 135408133) has the molecular formula C20H16ClNO3S and a molecular weight of 385.87 g/mol. Its IUPAC name is ethyl 5-[(2-chlorophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-chlorophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
PubChem CID135408133
Molecular FormulaC20H16ClNO3S
Molecular Weight385.87 g/mol
Exact Mass385.05
IUPAC Nameethyl 5-[(2-chlorophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2ccccc2Cl)S/C1=N\c1ccccc1
InChIInChI=1S/C20H16ClNO3S/c1-2-25-20(24)17-18(23)16(12-13-8-6-7-11-15(13)21)26-19(17)22-14-9-4-3-5-10-14/h3-12,23H,2H2,1H3/b16-12?,22-19-
InChIKeyRNWRYTPIZGPXHA-VUJNJAFXSA-N
XLogP5.53
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.87
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135438760
ethyl (5Z)-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137120718
ethyl 4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
CID 171136320
ethyl (5E)-2-(4-chlorophenyl)imino-4-hydroxy-5-[(2-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135578246
ethyl (5Z)-4-hydroxy-5-[(3-methylthiophen-2-yl)methylidene]-2-phenyliminothiophene-3-carboxylate
CID 137120548
2-[2-[(Z)-[5-(4-chlorophenyl)imino-4-ethoxycarbonyl-3-hydroxythiophen-2-ylidene]methyl]phenoxy]acetic acid
CID 135498096
ethyl (5E)-4-hydroxy-5-[(2-hydroxy-5-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
CID 135940335
ethyl 4-hydroxy-2-phenylimino-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate
CID 135435532
ethyl (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135675098
ethyl 5-benzylidene-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135491640
ethyl (5Z)-5-[[1-[(2-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137126763
ethyl (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135940328

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-chlorophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
The IUPAC name of ethyl 5-[(2-chlorophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate (CID 135408133) is ethyl 5-[(2-chlorophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2-chlorophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
The canonical SMILES for ethyl 5-[(2-chlorophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate is CCOC(=O)C1=C(O)C(=Cc2ccccc2Cl)S/C1=N\c1ccccc1.
What is the InChIKey of ethyl 5-[(2-chlorophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
The InChIKey is RNWRYTPIZGPXHA-VUJNJAFXSA-N. The full InChI is InChI=1S/C20H16ClNO3S/c1-2-25-20(24)17-18(23)16(12-13-8-6-7-11-15(13)21)26-19(17)22-14-9-4-3-5-10-14/h3-12,23H,2H2,1H3/b16-12?,22-19-.
What are the key properties of ethyl 5-[(2-chlorophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
ethyl 5-[(2-chlorophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate has a molecular weight of 385.87 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-chlorophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate is sourced from PubChem (CID 135408133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).