(2S,4S)-3-acetyl-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid

C14H17NO5S — CID 7231223

IUPAC(2S,4S)-3-acetyl-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1ccc([C@@H]2SC[C@H](C(=O)O)N2C(C)=O)cc1OC
InChIInChI=1S/C14H17NO5S/c1-8(16)15-10(14(17)18)7-21-13(15)9-4-5-11(19-2)12(6-9)20-3/h4-6,10,13H,7H2,1-3H3,(H,17,18)/t10-,13+/m1/s1
InChIKeyJVXRTJGUSUROLQ-MFKMUULPSA-N
MW311.36 g/mol
LogP1.75
Rot. Bonds4

About (2S,4S)-3-acetyl-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid

(2S,4S)-3-acetyl-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 7231223) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is (2S,4S)-3-acetyl-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-3-acetyl-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID7231223
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name(2S,4S)-3-acetyl-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1ccc([C@@H]2SC[C@H](C(=O)O)N2C(C)=O)cc1OC
InChIInChI=1S/C14H17NO5S/c1-8(16)15-10(14(17)18)7-21-13(15)9-4-5-11(19-2)12(6-9)20-3/h4-6,10,13H,7H2,1-3H3,(H,17,18)/t10-,13+/m1/s1
InChIKeyJVXRTJGUSUROLQ-MFKMUULPSA-N
XLogP1.75
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4S)-2-(3,4-dimethoxyphenyl)-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 7226475
2-(3,4-dimethoxyphenyl)-3-(thiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 42728562
3-acetyl-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide
CID 42744705
(2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 759136
3-(3,3-dimethylbutanoyl)-2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 42729292
2-(3-methoxy-4-phenylmethoxyphenyl)-3-(2-phenylmethoxyacetyl)-1,3-thiazolidine-4-carboxylic acid
CID 42729302
(4R)-3-acetyl-2-(4-ethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 23877584
3-(cyclobutanecarbonyl)-2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 42729298
(2S,4S)-3-(cyclohexanecarbonyl)-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylate
CID 7430050
3-acetyl-2-(2-deuteriophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 139903120
acetic acid;3-acetyl-2-pyridin-3-yl-1,3-thiazolidine-4-carboxylic acid
CID 67943827
(2R)-2-(3-methoxyphenyl)-1,3-thiazolidine-3,4-dicarboxylic acid
CID 90789628

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-3-acetyl-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2S,4S)-3-acetyl-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid (CID 7231223) is (2S,4S)-3-acetyl-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2S,4S)-3-acetyl-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2S,4S)-3-acetyl-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid is COc1ccc([C@@H]2SC[C@H](C(=O)O)N2C(C)=O)cc1OC.
What is the InChIKey of (2S,4S)-3-acetyl-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is JVXRTJGUSUROLQ-MFKMUULPSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-8(16)15-10(14(17)18)7-21-13(15)9-4-5-11(19-2)12(6-9)20-3/h4-6,10,13H,7H2,1-3H3,(H,17,18)/t10-,13+/m1/s1.
What are the key properties of (2S,4S)-3-acetyl-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
(2S,4S)-3-acetyl-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 311.36 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-3-acetyl-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 7231223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).