3-(3,3-dimethylbutanoyl)-2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid

C24H29NO5S — CID 42729292

IUPAC3-(3,3-dimethylbutanoyl)-2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1cc(C2SCC(C(=O)O)N2C(=O)CC(C)(C)C)ccc1OCc1ccccc1
InChIInChI=1S/C24H29NO5S/c1-24(2,3)13-21(26)25-18(23(27)28)15-31-22(25)17-10-11-19(20(12-17)29-4)30-14-16-8-6-5-7-9-16/h5-12,18,22H,13-15H2,1-4H3,(H,27,28)
InChIKeyOJECSBZTOACZQA-UHFFFAOYSA-N
MW443.57 g/mol
LogP4.74
Rot. Bonds7

About 3-(3,3-dimethylbutanoyl)-2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid

3-(3,3-dimethylbutanoyl)-2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 42729292) has the molecular formula C24H29NO5S and a molecular weight of 443.57 g/mol. Its IUPAC name is 3-(3,3-dimethylbutanoyl)-2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(3,3-dimethylbutanoyl)-2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID42729292
Molecular FormulaC24H29NO5S
Molecular Weight443.57 g/mol
Exact Mass443.18
IUPAC Name3-(3,3-dimethylbutanoyl)-2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1cc(C2SCC(C(=O)O)N2C(=O)CC(C)(C)C)ccc1OCc1ccccc1
InChIInChI=1S/C24H29NO5S/c1-24(2,3)13-21(26)25-18(23(27)28)15-31-22(25)17-10-11-19(20(12-17)29-4)30-14-16-8-6-5-7-9-16/h5-12,18,22H,13-15H2,1-4H3,(H,27,28)
InChIKeyOJECSBZTOACZQA-UHFFFAOYSA-N
XLogP4.74
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(3,3-dimethylbutanoyl)-2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid with MolForge

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Related Compounds

2-(3-methoxy-4-phenylmethoxyphenyl)-3-(2-phenylmethoxyacetyl)-1,3-thiazolidine-4-carboxylic acid
CID 42729302
3-(cyclobutanecarbonyl)-2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 42729298
(2S,4S)-3-acetyl-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 7231223
2-(3-methoxy-4-phenylmethoxyphenyl)cyclopropane-1-carboxylic acid
CID 82228571
2-(4-phenylmethoxyphenyl)-3-propanoyl-1,3-thiazolidine-4-carboxylic acid
CID 42728839
ethyl 3-(4-tert-butylbenzoyl)-2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylate
CID 4266553
(2S,4S)-2-(3,4-dimethoxyphenyl)-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 7226475
3-(3-chloropropanoyl)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 42728854
2-(3,4-dimethoxyphenyl)-3-(thiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 42728562
2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 4037304
N-benzyl-2-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
CID 42748764
3-[(3,4-dimethoxyphenyl)methyl]-2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-thiazolidin-4-one
CID 3769250

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbutanoyl)-2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(3,3-dimethylbutanoyl)-2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid (CID 42729292) is 3-(3,3-dimethylbutanoyl)-2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(3,3-dimethylbutanoyl)-2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(3,3-dimethylbutanoyl)-2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid is COc1cc(C2SCC(C(=O)O)N2C(=O)CC(C)(C)C)ccc1OCc1ccccc1.
What is the InChIKey of 3-(3,3-dimethylbutanoyl)-2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is OJECSBZTOACZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO5S/c1-24(2,3)13-21(26)25-18(23(27)28)15-31-22(25)17-10-11-19(20(12-17)29-4)30-14-16-8-6-5-7-9-16/h5-12,18,22H,13-15H2,1-4H3,(H,27,28).
What are the key properties of 3-(3,3-dimethylbutanoyl)-2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
3-(3,3-dimethylbutanoyl)-2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 443.57 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbutanoyl)-2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 42729292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).