2,3-dimethoxy-6-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

C20H18N2O6S — CID 135948045

IUPAC2,3-dimethoxy-6-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESCOc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OC)c(OC)c3C(=O)O)S2)cc1
InChIInChI=1S/C20H18N2O6S/c1-26-13-7-5-12(6-8-13)21-20-22-18(23)15(29-20)10-11-4-9-14(27-2)17(28-3)16(11)19(24)25/h4-10H,1-3H3,(H,24,25)(H,21,22,23)/b15-10+
InChIKeyDMNFOZHAYBXMPQ-XNTDXEJSSA-N
MW414.44 g/mol
LogP3.30
Rot. Bonds6

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

2,3-dimethoxy-6-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (PubChem CID 135948045) has the molecular formula C20H18N2O6S and a molecular weight of 414.44 g/mol. Its IUPAC name is 2,3-dimethoxy-6-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name2,3-dimethoxy-6-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
PubChem CID135948045
Molecular FormulaC20H18N2O6S
Molecular Weight414.44 g/mol
Exact Mass414.09
IUPAC Name2,3-dimethoxy-6-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESCOc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OC)c(OC)c3C(=O)O)S2)cc1
InChIInChI=1S/C20H18N2O6S/c1-26-13-7-5-12(6-8-13)21-20-22-18(23)15(29-20)10-11-4-9-14(27-2)17(28-3)16(11)19(24)25/h4-10H,1-3H3,(H,24,25)(H,21,22,23)/b15-10+
InChIKeyDMNFOZHAYBXMPQ-XNTDXEJSSA-N
XLogP3.30
TPSA106.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(5E)-2-(4-methoxyphenyl)imino-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135435583
6-[(E)-[2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid
CID 135948056
6-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid
CID 135948058
6-[(E)-[2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid
CID 135948041
(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135501918
5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135500708
(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135627839
2-[4-[[(5E)-5-[(4-methoxynaphthalen-1-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
CID 135541062
(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2-(4-iodophenyl)imino-1,3-thiazolidin-4-one
CID 137020094
(5E)-5-[(3,5-diiodo-4-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137050423
3-[[(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 171989400
[2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate
CID 137021308

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-6-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The IUPAC name of 2,3-dimethoxy-6-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (CID 135948045) is 2,3-dimethoxy-6-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.
What is the SMILES notation for 2,3-dimethoxy-6-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The canonical SMILES for 2,3-dimethoxy-6-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is COc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OC)c(OC)c3C(=O)O)S2)cc1.
What is the InChIKey of 2,3-dimethoxy-6-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The InChIKey is DMNFOZHAYBXMPQ-XNTDXEJSSA-N. The full InChI is InChI=1S/C20H18N2O6S/c1-26-13-7-5-12(6-8-13)21-20-22-18(23)15(29-20)10-11-4-9-14(27-2)17(28-3)16(11)19(24)25/h4-10H,1-3H3,(H,24,25)(H,21,22,23)/b15-10+.
What are the key properties of 2,3-dimethoxy-6-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
2,3-dimethoxy-6-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid has a molecular weight of 414.44 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-6-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is sourced from PubChem (CID 135948045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).