2-[4-[[3-(1,3-benzodioxol-5-yl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid

C20H16N2O7S — CID 3802012

IUPAC2-[4-[[3-(1,3-benzodioxol-5-yl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
SMILES[H]/N=C1\SC(=Cc2ccc(OCC(=O)O)c(OC)c2)C(=O)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C20H16N2O7S/c1-26-15-6-11(2-4-13(15)27-9-18(23)24)7-17-19(25)22(20(21)30-17)12-3-5-14-16(8-12)29-10-28-14/h2-8,21H,9-10H2,1H3,(H,23,24)/b17-7?,21-20-
InChIKeyHRVAJCCSFGOYFM-SLUONNKMSA-N
MW428.42 g/mol
LogP2.94
Rot. Bonds6

About 2-[4-[[3-(1,3-benzodioxol-5-yl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid

2-[4-[[3-(1,3-benzodioxol-5-yl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid (PubChem CID 3802012) has the molecular formula C20H16N2O7S and a molecular weight of 428.42 g/mol. Its IUPAC name is 2-[4-[[3-(1,3-benzodioxol-5-yl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-(1,3-benzodioxol-5-yl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
PubChem CID3802012
Molecular FormulaC20H16N2O7S
Molecular Weight428.42 g/mol
Exact Mass428.07
IUPAC Name2-[4-[[3-(1,3-benzodioxol-5-yl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
SMILES[H]/N=C1\SC(=Cc2ccc(OCC(=O)O)c(OC)c2)C(=O)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C20H16N2O7S/c1-26-15-6-11(2-4-13(15)27-9-18(23)24)7-17-19(25)22(20(21)30-17)12-3-5-14-16(8-12)29-10-28-14/h2-8,21H,9-10H2,1H3,(H,23,24)/b17-7?,21-20-
InChIKeyHRVAJCCSFGOYFM-SLUONNKMSA-N
XLogP2.94
TPSA118.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[[3-(1,3-benzodioxol-5-yl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5E)-3-(1,3-benzodioxol-5-yl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 1258951
methyl 4-[(Z)-[3-(1,3-benzodioxol-5-yl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 21208601
(5E)-3-(1,3-benzodioxol-5-yl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1417301
2-[4-[(E)-[3-(3,4-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 27420973
(5Z)-3-(1,3-benzodioxol-5-yl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 21208604
3-(1,3-benzodioxol-5-yl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 6626231
2-[4-[(E)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide
CID 126355462
2-[2-methoxy-4-[(E)-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 6198800
(5Z)-3-(3,4-dichlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 16633611
2-[4-[(E)-[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 27420992
(5E)-3-(1,3-benzodioxol-5-yl)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126346174
2-[4-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 1231608

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(1,3-benzodioxol-5-yl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[[3-(1,3-benzodioxol-5-yl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid (CID 3802012) is 2-[4-[[3-(1,3-benzodioxol-5-yl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[3-(1,3-benzodioxol-5-yl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[3-(1,3-benzodioxol-5-yl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid is [H]/N=C1\SC(=Cc2ccc(OCC(=O)O)c(OC)c2)C(=O)N1c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[4-[[3-(1,3-benzodioxol-5-yl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid?
The InChIKey is HRVAJCCSFGOYFM-SLUONNKMSA-N. The full InChI is InChI=1S/C20H16N2O7S/c1-26-15-6-11(2-4-13(15)27-9-18(23)24)7-17-19(25)22(20(21)30-17)12-3-5-14-16(8-12)29-10-28-14/h2-8,21H,9-10H2,1H3,(H,23,24)/b17-7?,21-20-.
What are the key properties of 2-[4-[[3-(1,3-benzodioxol-5-yl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid?
2-[4-[[3-(1,3-benzodioxol-5-yl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid has a molecular weight of 428.42 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(1,3-benzodioxol-5-yl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 3802012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).