3-[2-(4-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]benzoate

C18H16NO4S- — CID 4689601

IUPAC3-[2-(4-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]benzoate
SMILESCOc1ccc(C2SC(C)C(=O)N2c2cccc(C(=O)[O-])c2)cc1
InChIInChI=1S/C18H17NO4S/c1-11-16(20)19(14-5-3-4-13(10-14)18(21)22)17(24-11)12-6-8-15(23-2)9-7-12/h3-11,17H,1-2H3,(H,21,22)/p-1
InChIKeyCDAPDEHTTWYUPC-UHFFFAOYSA-M
MW342.40 g/mol
LogP2.23
Rot. Bonds4

About 3-[2-(4-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]benzoate

3-[2-(4-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]benzoate (PubChem CID 4689601) has the molecular formula C18H16NO4S- and a molecular weight of 342.40 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]benzoate.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]benzoate
PubChem CID4689601
Molecular FormulaC18H16NO4S-
Molecular Weight342.40 g/mol
Exact Mass342.08
IUPAC Name3-[2-(4-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]benzoate
SMILESCOc1ccc(C2SC(C)C(=O)N2c2cccc(C(=O)[O-])c2)cc1
InChIInChI=1S/C18H17NO4S/c1-11-16(20)19(14-5-3-4-13(10-14)18(21)22)17(24-11)12-6-8-15(23-2)9-7-12/h3-11,17H,1-2H3,(H,21,22)/p-1
InChIKeyCDAPDEHTTWYUPC-UHFFFAOYSA-M
XLogP2.23
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methoxyphenyl)-3-[4-[2-(4-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]phenyl]-5-methyl-1,3-thiazolidin-4-one
CID 5031264
3-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzoic acid
CID 3445359
5-bromo-2-[2-(4-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]benzoic acid
CID 10574222
3-(3-chlorophenyl)-5-methyl-2-phenyl-1,3-thiazolidin-4-one
CID 71372658
N-[2-[2-(4-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]ethyl]-N-methylcyclopropanecarboxamide
CID 42814559
3-[(2S,5S)-5-[2-[2-(3,4-dimethoxyphenyl)ethylsulfanyl]ethyl]-4-oxo-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]benzamide
CID 139981616
4-methoxy-N-[4-[(2R)-3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide
CID 93127065
N-(2-methoxyethyl)-2-[2-(4-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]acetamide
CID 42814458
3-(3-chlorophenyl)-5-methyl-2-pyridin-3-yl-1,3-thiazolidin-4-one
CID 13304123
methyl 3-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108665725
ethyl 3-[4-hydroxy-2-(4-methoxyphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]benzoate
CID 108697658
3-[(2S,5R)-5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2-[4-[(4-fluorophenyl)methoxy]phenyl]-4-oxo-1,3-thiazolidin-3-yl]benzamide
CID 10122234

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]benzoate?
The IUPAC name of 3-[2-(4-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]benzoate (CID 4689601) is 3-[2-(4-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]benzoate.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]benzoate?
The canonical SMILES for 3-[2-(4-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]benzoate is COc1ccc(C2SC(C)C(=O)N2c2cccc(C(=O)[O-])c2)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]benzoate?
The InChIKey is CDAPDEHTTWYUPC-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H17NO4S/c1-11-16(20)19(14-5-3-4-13(10-14)18(21)22)17(24-11)12-6-8-15(23-2)9-7-12/h3-11,17H,1-2H3,(H,21,22)/p-1.
What are the key properties of 3-[2-(4-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]benzoate?
3-[2-(4-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]benzoate has a molecular weight of 342.40 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]benzoate is sourced from PubChem (CID 4689601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).