ethyl (5Z)-5-[(9-ethylcarbazol-3-yl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate

C28H24N2O3S — CID 135927064

IUPACethyl (5Z)-5-[(9-ethylcarbazol-3-yl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc3c(c2)c2ccccc2n3CC)S/C1=N\c1ccccc1
InChIInChI=1S/C28H24N2O3S/c1-3-30-22-13-9-8-12-20(22)21-16-18(14-15-23(21)30)17-24-26(31)25(28(32)33-4-2)27(34-24)29-19-10-6-5-7-11-19/h5-17,31H,3-4H2,1-2H3/b24-17-,29-27-
InChIKeyGAMLIDQTYIGZJU-JTGJOCGUSA-N
MW468.58 g/mol
LogP7.01
Rot. Bonds5

About ethyl (5Z)-5-[(9-ethylcarbazol-3-yl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate

ethyl (5Z)-5-[(9-ethylcarbazol-3-yl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate (PubChem CID 135927064) has the molecular formula C28H24N2O3S and a molecular weight of 468.58 g/mol. Its IUPAC name is ethyl (5Z)-5-[(9-ethylcarbazol-3-yl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-5-[(9-ethylcarbazol-3-yl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
PubChem CID135927064
Molecular FormulaC28H24N2O3S
Molecular Weight468.58 g/mol
Exact Mass468.15
IUPAC Nameethyl (5Z)-5-[(9-ethylcarbazol-3-yl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc3c(c2)c2ccccc2n3CC)S/C1=N\c1ccccc1
InChIInChI=1S/C28H24N2O3S/c1-3-30-22-13-9-8-12-20(22)21-16-18(14-15-23(21)30)17-24-26(31)25(28(32)33-4-2)27(34-24)29-19-10-6-5-7-11-19/h5-17,31H,3-4H2,1-2H3/b24-17-,29-27-
InChIKeyGAMLIDQTYIGZJU-JTGJOCGUSA-N
XLogP7.01
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.58
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135510429
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)-4-hydroxy-5-[(3-hydroxy-4-propan-2-ylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
CID 170703413
ethyl 5-benzylidene-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135491640
ethyl (5Z)-5-[(4-fluoro-3-phenoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135447353
ethyl (5Z)-4-hydroxy-5-[(3-iodo-4-prop-2-enoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
CID 137022650
ethyl (5Z)-5-[(3-bromo-4-ethoxy-5-iodophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137120539
ethyl (5E)-4-hydroxy-5-[(5-methylfuran-2-yl)methylidene]-2-phenyliminothiophene-3-carboxylate
CID 135828087
ethyl (5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137121083
ethyl (5Z)-2-(4-chlorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 135500827

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-[(9-ethylcarbazol-3-yl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-5-[(9-ethylcarbazol-3-yl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate (CID 135927064) is ethyl (5Z)-5-[(9-ethylcarbazol-3-yl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-5-[(9-ethylcarbazol-3-yl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-5-[(9-ethylcarbazol-3-yl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2ccc3c(c2)c2ccccc2n3CC)S/C1=N\c1ccccc1.
What is the InChIKey of ethyl (5Z)-5-[(9-ethylcarbazol-3-yl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
The InChIKey is GAMLIDQTYIGZJU-JTGJOCGUSA-N. The full InChI is InChI=1S/C28H24N2O3S/c1-3-30-22-13-9-8-12-20(22)21-16-18(14-15-23(21)30)17-24-26(31)25(28(32)33-4-2)27(34-24)29-19-10-6-5-7-11-19/h5-17,31H,3-4H2,1-2H3/b24-17-,29-27-.
What are the key properties of ethyl (5Z)-5-[(9-ethylcarbazol-3-yl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
ethyl (5Z)-5-[(9-ethylcarbazol-3-yl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate has a molecular weight of 468.58 g/mol, XLogP of 7.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-5-[(9-ethylcarbazol-3-yl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate is sourced from PubChem (CID 135927064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).