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

C19H15ClN2O4S — CID 9486202

IUPAC2-[3-[(E)-[2-(2-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESCN1C(=O)/C(=C\c2cccc(OCC(=O)O)c2)S/C1=N\c1ccccc1Cl
InChIInChI=1S/C19H15ClN2O4S/c1-22-18(25)16(27-19(22)21-15-8-3-2-7-14(15)20)10-12-5-4-6-13(9-12)26-11-17(23)24/h2-10H,11H2,1H3,(H,23,24)/b16-10+,21-19-
InChIKeyKECJXJQWEIETSW-JSDDMWTDSA-N
MW402.86 g/mol
LogP4.04
Rot. Bonds5

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

2-[3-[(E)-[2-(2-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 9486202) has the molecular formula C19H15ClN2O4S and a molecular weight of 402.86 g/mol. Its IUPAC name is 2-[3-[(E)-[2-(2-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[(E)-[2-(2-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
PubChem CID9486202
Molecular FormulaC19H15ClN2O4S
Molecular Weight402.86 g/mol
Exact Mass402.04
IUPAC Name2-[3-[(E)-[2-(2-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESCN1C(=O)/C(=C\c2cccc(OCC(=O)O)c2)S/C1=N\c1ccccc1Cl
InChIInChI=1S/C19H15ClN2O4S/c1-22-18(25)16(27-19(22)21-15-8-3-2-7-14(15)20)10-12-5-4-6-13(9-12)26-11-17(23)24/h2-10H,11H2,1H3,(H,23,24)/b16-10+,21-19-
InChIKeyKECJXJQWEIETSW-JSDDMWTDSA-N
XLogP4.04
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-[(Z)-[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 7317956
2-[[(5Z)-5-[[3-(2-carboxyethoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27435233
ethyl 2-[3-[(E)-[3-methyl-2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 9486813
ethyl 2-[3-[(E)-[2-(2-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 9485585
(5E)-2-(2-chlorophenyl)imino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 9486213
2-[3-[(E)-(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 9484721
2-(4-chlorophenyl)imino-3-methyl-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 4078949
3-[[(5E)-5-[(3-ethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126067609
2-[3-[(Z)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126097380
2-[3-[(E)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 9485082
4-[[(5E)-3-methyl-5-[[3-(2-methylpropoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126067137
2-[[(5Z)-3-methyl-5-[(3-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27435117

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-[2-(2-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[(E)-[2-(2-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (CID 9486202) is 2-[3-[(E)-[2-(2-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[(E)-[2-(2-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[(E)-[2-(2-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is CN1C(=O)/C(=C\c2cccc(OCC(=O)O)c2)S/C1=N\c1ccccc1Cl.
What is the InChIKey of 2-[3-[(E)-[2-(2-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is KECJXJQWEIETSW-JSDDMWTDSA-N. The full InChI is InChI=1S/C19H15ClN2O4S/c1-22-18(25)16(27-19(22)21-15-8-3-2-7-14(15)20)10-12-5-4-6-13(9-12)26-11-17(23)24/h2-10H,11H2,1H3,(H,23,24)/b16-10+,21-19-.
What are the key properties of 2-[3-[(E)-[2-(2-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
2-[3-[(E)-[2-(2-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 402.86 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-[2-(2-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 9486202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).