6-[(E)-[2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid

C21H20N2O5S — CID 135948041

IUPAC6-[(E)-[2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid
SMILESCCc1ccccc1/N=C1/NC(=O)/C(=C\c2ccc(OC)c(OC)c2C(=O)O)S1
InChIInChI=1S/C21H20N2O5S/c1-4-12-7-5-6-8-14(12)22-21-23-19(24)16(29-21)11-13-9-10-15(27-2)18(28-3)17(13)20(25)26/h5-11H,4H2,1-3H3,(H,25,26)(H,22,23,24)/b16-11+
InChIKeySEKGHGHWLBYHQD-LFIBNONCSA-N
MW412.47 g/mol
LogP3.86
Rot. Bonds6

About 6-[(E)-[2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid

6-[(E)-[2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid (PubChem CID 135948041) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is 6-[(E)-[2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid.

Molecular Properties

Compound Name6-[(E)-[2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid
PubChem CID135948041
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name6-[(E)-[2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid
SMILESCCc1ccccc1/N=C1/NC(=O)/C(=C\c2ccc(OC)c(OC)c2C(=O)O)S1
InChIInChI=1S/C21H20N2O5S/c1-4-12-7-5-6-8-14(12)22-21-23-19(24)16(29-21)11-13-9-10-15(27-2)18(28-3)17(13)20(25)26/h5-11H,4H2,1-3H3,(H,25,26)(H,22,23,24)/b16-11+
InChIKeySEKGHGHWLBYHQD-LFIBNONCSA-N
XLogP3.86
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid
CID 135948058
2,3-dimethoxy-6-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135948045
5-[(2,5-dimethoxyphenyl)methylidene]-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 135482901
6-[(E)-[2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid
CID 135948056
2-[2-[(E)-[2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 135948193
2-[4-[[(5E)-5-[(4-methoxynaphthalen-1-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
CID 135541062
2-[[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135522742
2-[[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135522740
2-(2-methoxyphenyl)imino-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135486739
2-[2-[(E)-[2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 135948194
5-[(2-bromo-3-hydroxy-4-methoxyphenyl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 135526645
(5E)-5-[(2-bromo-3-hydroxy-4-methoxyphenyl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 135527202

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-[2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid?
The IUPAC name of 6-[(E)-[2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid (CID 135948041) is 6-[(E)-[2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid.
What is the SMILES notation for 6-[(E)-[2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid?
The canonical SMILES for 6-[(E)-[2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid is CCc1ccccc1/N=C1/NC(=O)/C(=C\c2ccc(OC)c(OC)c2C(=O)O)S1.
What is the InChIKey of 6-[(E)-[2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid?
The InChIKey is SEKGHGHWLBYHQD-LFIBNONCSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-4-12-7-5-6-8-14(12)22-21-23-19(24)16(29-21)11-13-9-10-15(27-2)18(28-3)17(13)20(25)26/h5-11H,4H2,1-3H3,(H,25,26)(H,22,23,24)/b16-11+.
What are the key properties of 6-[(E)-[2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid?
6-[(E)-[2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid has a molecular weight of 412.47 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-[2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid is sourced from PubChem (CID 135948041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).