2-[4-[(Z)-[2-(5-chloro-2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid

C20H17ClN2O6S — CID 137162362

IUPAC2-[4-[(Z)-[2-(5-chloro-2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
SMILESCOc1ccc(Cl)cc1/N=C1\NC(=O)/C(=C/c2ccc(OCC(=O)O)c(OC)c2)S1
InChIInChI=1S/C20H17ClN2O6S/c1-27-14-6-4-12(21)9-13(14)22-20-23-19(26)17(30-20)8-11-3-5-15(16(7-11)28-2)29-10-18(24)25/h3-9H,10H2,1-2H3,(H,24,25)(H,22,23,26)/b17-8-
InChIKeyUOTLNZVTVQYFRK-IUXPMGMMSA-N
MW448.88 g/mol
LogP3.71
Rot. Bonds7

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

2-[4-[(Z)-[2-(5-chloro-2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid (PubChem CID 137162362) has the molecular formula C20H17ClN2O6S and a molecular weight of 448.88 g/mol. Its IUPAC name is 2-[4-[(Z)-[2-(5-chloro-2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(Z)-[2-(5-chloro-2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
PubChem CID137162362
Molecular FormulaC20H17ClN2O6S
Molecular Weight448.88 g/mol
Exact Mass448.05
IUPAC Name2-[4-[(Z)-[2-(5-chloro-2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
SMILESCOc1ccc(Cl)cc1/N=C1\NC(=O)/C(=C/c2ccc(OCC(=O)O)c(OC)c2)S1
InChIInChI=1S/C20H17ClN2O6S/c1-27-14-6-4-12(21)9-13(14)22-20-23-19(26)17(30-20)8-11-3-5-15(16(7-11)28-2)29-10-18(24)25/h3-9H,10H2,1-2H3,(H,24,25)(H,22,23,26)/b17-8-
InChIKeyUOTLNZVTVQYFRK-IUXPMGMMSA-N
XLogP3.71
TPSA106.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.88
LogP ≤ 53.71
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

2-[4-[[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 135492698
(5Z)-2-(5-chloro-2-methoxyphenyl)imino-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137140312
(5Z)-2-(5-chloro-2-methoxyphenyl)imino-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 137173919
2-[2-bromo-4-[(Z)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 137162291
2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid
CID 137060807
2-[4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 135547302
2-[2-methoxy-4-[(Z)-[2-(2-methoxy-5-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 137162199
2-[4-[(Z)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid
CID 135438320
2-[4-[(E)-[2-(3-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 135948296
4-[[4-[(E)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 137044372
(5Z)-2-(5-chloro-2-methoxyphenyl)imino-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137140514
2-[4-[(E)-[2-(3-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 135527207

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[2-(5-chloro-2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[(Z)-[2-(5-chloro-2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid (CID 137162362) is 2-[4-[(Z)-[2-(5-chloro-2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(Z)-[2-(5-chloro-2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(Z)-[2-(5-chloro-2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid is COc1ccc(Cl)cc1/N=C1\NC(=O)/C(=C/c2ccc(OCC(=O)O)c(OC)c2)S1.
What is the InChIKey of 2-[4-[(Z)-[2-(5-chloro-2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid?
The InChIKey is UOTLNZVTVQYFRK-IUXPMGMMSA-N. The full InChI is InChI=1S/C20H17ClN2O6S/c1-27-14-6-4-12(21)9-13(14)22-20-23-19(26)17(30-20)8-11-3-5-15(16(7-11)28-2)29-10-18(24)25/h3-9H,10H2,1-2H3,(H,24,25)(H,22,23,26)/b17-8-.
What are the key properties of 2-[4-[(Z)-[2-(5-chloro-2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid?
2-[4-[(Z)-[2-(5-chloro-2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid has a molecular weight of 448.88 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-[2-(5-chloro-2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 137162362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).