2-tert-butyl-3-(3,5-dimethoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid

C17H23NO5S — CID 42729014

IUPAC2-tert-butyl-3-(3,5-dimethoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1cc(OC)cc(C(=O)N2C(C(=O)O)CSC2C(C)(C)C)c1
InChIInChI=1S/C17H23NO5S/c1-17(2,3)16-18(13(9-24-16)15(20)21)14(19)10-6-11(22-4)8-12(7-10)23-5/h6-8,13,16H,9H2,1-5H3,(H,20,21)
InChIKeySTTPHOKUUHEMBC-UHFFFAOYSA-N
MW353.44 g/mol
LogP2.72
Rot. Bonds4

About 2-tert-butyl-3-(3,5-dimethoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid

2-tert-butyl-3-(3,5-dimethoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 42729014) has the molecular formula C17H23NO5S and a molecular weight of 353.44 g/mol. Its IUPAC name is 2-tert-butyl-3-(3,5-dimethoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-3-(3,5-dimethoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID42729014
Molecular FormulaC17H23NO5S
Molecular Weight353.44 g/mol
Exact Mass353.13
IUPAC Name2-tert-butyl-3-(3,5-dimethoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1cc(OC)cc(C(=O)N2C(C(=O)O)CSC2C(C)(C)C)c1
InChIInChI=1S/C17H23NO5S/c1-17(2,3)16-18(13(9-24-16)15(20)21)14(19)10-6-11(22-4)8-12(7-10)23-5/h6-8,13,16H,9H2,1-5H3,(H,20,21)
InChIKeySTTPHOKUUHEMBC-UHFFFAOYSA-N
XLogP2.72
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-tert-butyl-3-(4-methoxybenzoyl)-N-(4-methylphenyl)-1,3-thiazolidine-4-carboxamide
CID 42745274
(2S,4S)-3-(3,5-dimethoxybenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 7330974
(2R,4R)-1-(3,5-dimethoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 30045466
3-(2,4-dimethoxybenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63793202
(2R,4R)-2-(2-chlorophenyl)-3-(3-methoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 1051119
2-tert-butyl-3-(cyclohexanecarbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 42729007
2-tert-butyl-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 42729011
3-(3,5-difluorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63793201
2-cyclopropyl-3-(4-methoxythiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 81126806
3-(2-hydroxy-4-methoxybenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63790731
2-tert-butyl-3-(2-thiophen-2-ylacetyl)-1,3-thiazolidine-4-carboxylic acid
CID 134091494
3-(3-fluoro-4-methoxybenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63792333

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-(3,5-dimethoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-tert-butyl-3-(3,5-dimethoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid (CID 42729014) is 2-tert-butyl-3-(3,5-dimethoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-3-(3,5-dimethoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-tert-butyl-3-(3,5-dimethoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid is COc1cc(OC)cc(C(=O)N2C(C(=O)O)CSC2C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-3-(3,5-dimethoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is STTPHOKUUHEMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5S/c1-17(2,3)16-18(13(9-24-16)15(20)21)14(19)10-6-11(22-4)8-12(7-10)23-5/h6-8,13,16H,9H2,1-5H3,(H,20,21).
What are the key properties of 2-tert-butyl-3-(3,5-dimethoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid?
2-tert-butyl-3-(3,5-dimethoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 353.44 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-(3,5-dimethoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 42729014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).