ethyl (5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate

C24H23NO6S — CID 137138001

IUPACethyl (5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2cc(OC)ccc2OC)S/C1=N\C(=O)c1ccccc1C
InChIInChI=1S/C24H23NO6S/c1-5-31-24(28)20-21(26)19(13-15-12-16(29-3)10-11-18(15)30-4)32-23(20)25-22(27)17-9-7-6-8-14(17)2/h6-13,26H,5H2,1-4H3/b19-13-,25-23-
InChIKeyRSLADMHMCXGFSA-UNOWLLLOSA-N
MW453.52 g/mol
LogP4.71
Rot. Bonds6

About ethyl (5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate

ethyl (5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate (PubChem CID 137138001) has the molecular formula C24H23NO6S and a molecular weight of 453.52 g/mol. Its IUPAC name is ethyl (5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
PubChem CID137138001
Molecular FormulaC24H23NO6S
Molecular Weight453.52 g/mol
Exact Mass453.12
IUPAC Nameethyl (5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2cc(OC)ccc2OC)S/C1=N\C(=O)c1ccccc1C
InChIInChI=1S/C24H23NO6S/c1-5-31-24(28)20-21(26)19(13-15-12-16(29-3)10-11-18(15)30-4)32-23(20)25-22(27)17-9-7-6-8-14(17)2/h6-13,26H,5H2,1-4H3/b19-13-,25-23-
InChIKeyRSLADMHMCXGFSA-UNOWLLLOSA-N
XLogP4.71
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-hydroxy-5-[(4-methoxy-3-methylphenyl)methylidene]-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 135496573
ethyl (5Z)-5-[(2,4-diethoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137170394
ethyl (5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137171021
ethyl (5Z)-4-hydroxy-5-[[2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137170398
ethyl (5Z)-2-(4-chlorophenyl)imino-5-[(2,5-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 135643562
ethyl (5Z)-5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137170894
ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[(5-ethoxy-4-methoxy-2-methylphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170511
ethyl (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135940328
ethyl (5Z)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137170660
ethyl (5E)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 135781851
ethyl 4-hydroxy-2-(4-methoxyphenyl)imino-5-[(2-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135460041
ethyl (5E)-4-hydroxy-2-(4-methoxyphenyl)imino-5-[(2-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135451751

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate (CID 137138001) is ethyl (5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cc(OC)ccc2OC)S/C1=N\C(=O)c1ccccc1C.
What is the InChIKey of ethyl (5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate?
The InChIKey is RSLADMHMCXGFSA-UNOWLLLOSA-N. The full InChI is InChI=1S/C24H23NO6S/c1-5-31-24(28)20-21(26)19(13-15-12-16(29-3)10-11-18(15)30-4)32-23(20)25-22(27)17-9-7-6-8-14(17)2/h6-13,26H,5H2,1-4H3/b19-13-,25-23-.
What are the key properties of ethyl (5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate?
ethyl (5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate has a molecular weight of 453.52 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate is sourced from PubChem (CID 137138001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).