2-[3-(carboxymethoxy)-4-[(Z)-[3-(4-methylphenyl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

C28H24N2O7S — CID 171378736

IUPAC2-[3-(carboxymethoxy)-4-[(Z)-[3-(4-methylphenyl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESCc1ccc(/N=C2\S/C(=C\c3ccc(OCC(=O)O)cc3OCC(=O)O)C(=O)N2c2ccc(C)cc2)cc1
InChIInChI=1S/C28H24N2O7S/c1-17-3-8-20(9-4-17)29-28-30(21-10-5-18(2)6-11-21)27(35)24(38-28)13-19-7-12-22(36-15-25(31)32)14-23(19)37-16-26(33)34/h3-14H,15-16H2,1-2H3,(H,31,32)(H,33,34)/b24-13-,29-28-
InChIKeyTXLDXJZSBBGUHV-QCDHPEHKSA-N
MW532.57 g/mol
LogP5.04
Rot. Bonds9

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

2-[3-(carboxymethoxy)-4-[(Z)-[3-(4-methylphenyl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 171378736) has the molecular formula C28H24N2O7S and a molecular weight of 532.57 g/mol. Its IUPAC name is 2-[3-(carboxymethoxy)-4-[(Z)-[3-(4-methylphenyl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-(carboxymethoxy)-4-[(Z)-[3-(4-methylphenyl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
PubChem CID171378736
Molecular FormulaC28H24N2O7S
Molecular Weight532.57 g/mol
Exact Mass532.13
IUPAC Name2-[3-(carboxymethoxy)-4-[(Z)-[3-(4-methylphenyl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESCc1ccc(/N=C2\S/C(=C\c3ccc(OCC(=O)O)cc3OCC(=O)O)C(=O)N2c2ccc(C)cc2)cc1
InChIInChI=1S/C28H24N2O7S/c1-17-3-8-20(9-4-17)29-28-30(21-10-5-18(2)6-11-21)27(35)24(38-28)13-19-7-12-22(36-15-25(31)32)14-23(19)37-16-26(33)34/h3-14H,15-16H2,1-2H3,(H,31,32)(H,33,34)/b24-13-,29-28-
InChIKeyTXLDXJZSBBGUHV-QCDHPEHKSA-N
XLogP5.04
TPSA125.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.57
LogP ≤ 55.04
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-bromo-2-[(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 2858270
2-[4-[[3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 3386126
5-[(5-chloro-2-methoxyphenyl)methylidene]-3-(4-methylphenyl)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 4258845
(5Z)-3-(4-methylphenyl)-2-(4-methylphenyl)imino-5-(naphthalen-1-ylmethylidene)-1,3-thiazolidin-4-one
CID 44886232
2-[3-[(E)-[3-ethyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 9484569
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
5-(furan-2-ylmethylidene)-3-(4-methylphenyl)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 4552618
5-[(2,4-diethoxyphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 1233200
2-[2-methoxy-4-[(E)-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 6198800
(5Z)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 5287093
(5Z)-5-[(2,5-dimethylfuran-3-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 21374273
2-[4-[(Z)-[3-benzyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid
CID 6178970

Frequently Asked Questions

What is the IUPAC name of 2-[3-(carboxymethoxy)-4-[(Z)-[3-(4-methylphenyl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-(carboxymethoxy)-4-[(Z)-[3-(4-methylphenyl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (CID 171378736) is 2-[3-(carboxymethoxy)-4-[(Z)-[3-(4-methylphenyl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-(carboxymethoxy)-4-[(Z)-[3-(4-methylphenyl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-(carboxymethoxy)-4-[(Z)-[3-(4-methylphenyl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is Cc1ccc(/N=C2\S/C(=C\c3ccc(OCC(=O)O)cc3OCC(=O)O)C(=O)N2c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[3-(carboxymethoxy)-4-[(Z)-[3-(4-methylphenyl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is TXLDXJZSBBGUHV-QCDHPEHKSA-N. The full InChI is InChI=1S/C28H24N2O7S/c1-17-3-8-20(9-4-17)29-28-30(21-10-5-18(2)6-11-21)27(35)24(38-28)13-19-7-12-22(36-15-25(31)32)14-23(19)37-16-26(33)34/h3-14H,15-16H2,1-2H3,(H,31,32)(H,33,34)/b24-13-,29-28-.
What are the key properties of 2-[3-(carboxymethoxy)-4-[(Z)-[3-(4-methylphenyl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
2-[3-(carboxymethoxy)-4-[(Z)-[3-(4-methylphenyl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 532.57 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(carboxymethoxy)-4-[(Z)-[3-(4-methylphenyl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 171378736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).