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

C20H15Cl2NO3S — CID 135438760

IUPACethyl (5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(Cl)c(Cl)c2)S/C1=N\c1ccccc1
InChIInChI=1S/C20H15Cl2NO3S/c1-2-26-20(25)17-18(24)16(11-12-8-9-14(21)15(22)10-12)27-19(17)23-13-6-4-3-5-7-13/h3-11,24H,2H2,1H3/b16-11-,23-19-
InChIKeyQQOCWATWMJTPCI-QUCAZCOOSA-N
MW420.32 g/mol
LogP6.19
Rot. Bonds4

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

ethyl (5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate (PubChem CID 135438760) has the molecular formula C20H15Cl2NO3S and a molecular weight of 420.32 g/mol. Its IUPAC name is ethyl (5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
PubChem CID135438760
Molecular FormulaC20H15Cl2NO3S
Molecular Weight420.32 g/mol
Exact Mass419.01
IUPAC Nameethyl (5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(Cl)c(Cl)c2)S/C1=N\c1ccccc1
InChIInChI=1S/C20H15Cl2NO3S/c1-2-26-20(25)17-18(24)16(11-12-8-9-14(21)15(22)10-12)27-19(17)23-13-6-4-3-5-7-13/h3-11,24H,2H2,1H3/b16-11-,23-19-
InChIKeyQQOCWATWMJTPCI-QUCAZCOOSA-N
XLogP6.19
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.32
LogP ≤ 56.19
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 5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135510429
ethyl (5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137121083
ethyl 5-[(2-chlorophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135408133
ethyl (5Z)-5-[(3-bromophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135438926
ethyl (5E)-5-[(4-ethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135718424
ethyl (5Z)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137120918
ethyl (5Z)-4-hydroxy-5-[(3-hydroxy-4-propan-2-ylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
CID 170703413
ethyl (5Z)-5-[[3-chloro-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137121053
ethyl (5Z)-2-(4-chlorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 135500827
ethyl (5Z)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-iodophenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137022654
ethyl 5-benzylidene-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135491640
ethyl (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137121029

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate (CID 135438760) is ethyl (5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2ccc(Cl)c(Cl)c2)S/C1=N\c1ccccc1.
What is the InChIKey of ethyl (5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
The InChIKey is QQOCWATWMJTPCI-QUCAZCOOSA-N. The full InChI is InChI=1S/C20H15Cl2NO3S/c1-2-26-20(25)17-18(24)16(11-12-8-9-14(21)15(22)10-12)27-19(17)23-13-6-4-3-5-7-13/h3-11,24H,2H2,1H3/b16-11-,23-19-.
What are the key properties of ethyl (5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
ethyl (5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate has a molecular weight of 420.32 g/mol, XLogP of 6.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate is sourced from PubChem (CID 135438760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).