2-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

C27H23N2O4S- — CID 2185782

IUPAC2-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILESCc1ccc(/N=C2/S/C(=C\c3ccc(OCC(=O)[O-])cc3)C(=O)N2CCc2ccccc2)cc1
InChIInChI=1S/C27H24N2O4S/c1-19-7-11-22(12-8-19)28-27-29(16-15-20-5-3-2-4-6-20)26(32)24(34-27)17-21-9-13-23(14-10-21)33-18-25(30)31/h2-14,17H,15-16,18H2,1H3,(H,30,31)/p-1/b24-17-,28-27+
InChIKeyXBQIUYGPPYLNIS-XUXMYZBRSA-M
MW471.56 g/mol
LogP3.97
Rot. Bonds8

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

2-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 2185782) has the molecular formula C27H23N2O4S- and a molecular weight of 471.56 g/mol. Its IUPAC name is 2-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Name2-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
PubChem CID2185782
Molecular FormulaC27H23N2O4S-
Molecular Weight471.56 g/mol
Exact Mass471.14
IUPAC Name2-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILESCc1ccc(/N=C2/S/C(=C\c3ccc(OCC(=O)[O-])cc3)C(=O)N2CCc2ccccc2)cc1
InChIInChI=1S/C27H24N2O4S/c1-19-7-11-22(12-8-19)28-27-29(16-15-20-5-3-2-4-6-20)26(32)24(34-27)17-21-9-13-23(14-10-21)33-18-25(30)31/h2-14,17H,15-16,18H2,1H3,(H,30,31)/p-1/b24-17-,28-27+
InChIKeyXBQIUYGPPYLNIS-XUXMYZBRSA-M
XLogP3.97
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.97
H-Bond Donors ≤ 50
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

4-[(E)-[2-(4-methylphenyl)imino-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 6373327
2-[4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 2261463
(5E)-3-methyl-2-(4-methylphenyl)imino-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 9484476
(5E)-5-[(4-methoxynaphthalen-1-yl)methylidene]-2-(4-methylphenyl)imino-3-(2-phenylethyl)-1,3-thiazolidin-4-one
CID 124668759
(5E)-5-[(4-hydroxyphenyl)methylidene]-2-(4-methylphenyl)imino-3-propyl-1,3-thiazolidin-4-one
CID 9484669
methyl 2-[4-[[3-(2-ethoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 4207830
(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 126247204
(5Z)-2-(4-chlorophenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidin-4-one
CID 126097636
2-[4-[(E)-[2-(4-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 9486699
2-[4-[(Z)-[3-benzyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid
CID 6178970
2-[2-ethoxy-6-iodo-4-[[4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 5002505
2-[3-[(E)-[3-ethyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 9484569

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The IUPAC name of 2-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 2185782) is 2-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.
What is the SMILES notation for 2-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The canonical SMILES for 2-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is Cc1ccc(/N=C2/S/C(=C\c3ccc(OCC(=O)[O-])cc3)C(=O)N2CCc2ccccc2)cc1.
What is the InChIKey of 2-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The InChIKey is XBQIUYGPPYLNIS-XUXMYZBRSA-M. The full InChI is InChI=1S/C27H24N2O4S/c1-19-7-11-22(12-8-19)28-27-29(16-15-20-5-3-2-4-6-20)26(32)24(34-27)17-21-9-13-23(14-10-21)33-18-25(30)31/h2-14,17H,15-16,18H2,1H3,(H,30,31)/p-1/b24-17-,28-27+.
What are the key properties of 2-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
2-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 471.56 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 2185782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).