2-[[(5Z)-5-[[3-(2-carboxyethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid

C21H18N2O6S — CID 135948581

IUPAC2-[[(5Z)-5-[[3-(2-carboxyethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(/N=C2\NC(=O)/C(=C/c3cccc(OCCC(=O)O)c3)S2)c1
InChIInChI=1S/C21H18N2O6S/c1-12-5-6-15(20(27)28)16(9-12)22-21-23-19(26)17(30-21)11-13-3-2-4-14(10-13)29-8-7-18(24)25/h2-6,9-11H,7-8H2,1H3,(H,24,25)(H,27,28)(H,22,23,26)/b17-11-
InChIKeyOKLMCSGXHPMAFJ-BOPFTXTBSA-N
MW426.45 g/mol
LogP3.44
Rot. Bonds7

About 2-[[(5Z)-5-[[3-(2-carboxyethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid

2-[[(5Z)-5-[[3-(2-carboxyethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid (PubChem CID 135948581) has the molecular formula C21H18N2O6S and a molecular weight of 426.45 g/mol. Its IUPAC name is 2-[[(5Z)-5-[[3-(2-carboxyethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name2-[[(5Z)-5-[[3-(2-carboxyethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid
PubChem CID135948581
Molecular FormulaC21H18N2O6S
Molecular Weight426.45 g/mol
Exact Mass426.09
IUPAC Name2-[[(5Z)-5-[[3-(2-carboxyethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(/N=C2\NC(=O)/C(=C/c3cccc(OCCC(=O)O)c3)S2)c1
InChIInChI=1S/C21H18N2O6S/c1-12-5-6-15(20(27)28)16(9-12)22-21-23-19(26)17(30-21)11-13-3-2-4-14(10-13)29-8-7-18(24)25/h2-6,9-11H,7-8H2,1H3,(H,24,25)(H,27,28)(H,22,23,26)/b17-11-
InChIKeyOKLMCSGXHPMAFJ-BOPFTXTBSA-N
XLogP3.44
TPSA125.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

3-[3-[(E)-[2-(4-hydroxy-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 135948143
3-[3-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 135948155
3-[4-[(Z)-[2-(2-methoxy-5-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 137162636
3-[4-[(E)-[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 135948095
2-[3-[(E)-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 135941504
2-[3-[(E)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 135948159
2-[[(5Z)-5-[[3-(2-carboxyethoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27435233
2-[[5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135483203
2-[[5-[(4-ethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135523492
(5Z)-2-(4-methylphenyl)imino-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137063971
(5E)-5-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137089500
2-hydroxy-5-[[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135948490

Frequently Asked Questions

What is the IUPAC name of 2-[[(5Z)-5-[[3-(2-carboxyethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid?
The IUPAC name of 2-[[(5Z)-5-[[3-(2-carboxyethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid (CID 135948581) is 2-[[(5Z)-5-[[3-(2-carboxyethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid.
What is the SMILES notation for 2-[[(5Z)-5-[[3-(2-carboxyethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid?
The canonical SMILES for 2-[[(5Z)-5-[[3-(2-carboxyethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(/N=C2\NC(=O)/C(=C/c3cccc(OCCC(=O)O)c3)S2)c1.
What is the InChIKey of 2-[[(5Z)-5-[[3-(2-carboxyethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid?
The InChIKey is OKLMCSGXHPMAFJ-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H18N2O6S/c1-12-5-6-15(20(27)28)16(9-12)22-21-23-19(26)17(30-21)11-13-3-2-4-14(10-13)29-8-7-18(24)25/h2-6,9-11H,7-8H2,1H3,(H,24,25)(H,27,28)(H,22,23,26)/b17-11-.
What are the key properties of 2-[[(5Z)-5-[[3-(2-carboxyethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid?
2-[[(5Z)-5-[[3-(2-carboxyethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid has a molecular weight of 426.45 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5Z)-5-[[3-(2-carboxyethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid is sourced from PubChem (CID 135948581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).