2-[2-chloro-6-ethoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

C21H19ClN2O6S — CID 137080134

IUPAC2-[2-chloro-6-ethoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESCCOc1cc(/C=C2/S/C(=N\c3ccc(OC)cc3)NC2=O)cc(Cl)c1OCC(=O)O
InChIInChI=1S/C21H19ClN2O6S/c1-3-29-16-9-12(8-15(22)19(16)30-11-18(25)26)10-17-20(27)24-21(31-17)23-13-4-6-14(28-2)7-5-13/h4-10H,3,11H2,1-2H3,(H,25,26)(H,23,24,27)/b17-10+
InChIKeyKFQHFAJHGYCQEY-LICLKQGHSA-N
MW462.91 g/mol
LogP4.10
Rot. Bonds8

About 2-[2-chloro-6-ethoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

2-[2-chloro-6-ethoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 137080134) has the molecular formula C21H19ClN2O6S and a molecular weight of 462.91 g/mol. Its IUPAC name is 2-[2-chloro-6-ethoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-6-ethoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
PubChem CID137080134
Molecular FormulaC21H19ClN2O6S
Molecular Weight462.91 g/mol
Exact Mass462.07
IUPAC Name2-[2-chloro-6-ethoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESCCOc1cc(/C=C2/S/C(=N\c3ccc(OC)cc3)NC2=O)cc(Cl)c1OCC(=O)O
InChIInChI=1S/C21H19ClN2O6S/c1-3-29-16-9-12(8-15(22)19(16)30-11-18(25)26)10-17-20(27)24-21(31-17)23-13-4-6-14(28-2)7-5-13/h4-10H,3,11H2,1-2H3,(H,25,26)(H,23,24,27)/b17-10+
InChIKeyKFQHFAJHGYCQEY-LICLKQGHSA-N
XLogP4.10
TPSA106.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.91
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[2-chloro-6-ethoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]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

2-[2-chloro-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 137075028
2-[2,6-dichloro-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 137139067
(5E)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135781806
2-[2-chloro-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 137044338
2-[2,6-dibromo-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 137051049
5-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135478627
(5E)-5-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135642713
2-[2-chloro-4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetic acid
CID 137077320
4-[[2-chloro-6-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 137050474
2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid
CID 137060807
2-[2-bromo-6-ethoxy-4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 137034650
3-[[2-chloro-6-ethoxy-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 137079643

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-ethoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-chloro-6-ethoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (CID 137080134) is 2-[2-chloro-6-ethoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-chloro-6-ethoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-chloro-6-ethoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is CCOc1cc(/C=C2/S/C(=N\c3ccc(OC)cc3)NC2=O)cc(Cl)c1OCC(=O)O.
What is the InChIKey of 2-[2-chloro-6-ethoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is KFQHFAJHGYCQEY-LICLKQGHSA-N. The full InChI is InChI=1S/C21H19ClN2O6S/c1-3-29-16-9-12(8-15(22)19(16)30-11-18(25)26)10-17-20(27)24-21(31-17)23-13-4-6-14(28-2)7-5-13/h4-10H,3,11H2,1-2H3,(H,25,26)(H,23,24,27)/b17-10+.
What are the key properties of 2-[2-chloro-6-ethoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
2-[2-chloro-6-ethoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 462.91 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-ethoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 137080134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).