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

C14H17NO5S — CID 5309548

IUPAC3-acetyl-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1ccc(C2SCC(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)
InChIKeyJVXRTJGUSUROLQ-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.75
Rot. Bonds4

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

3-acetyl-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 5309548) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is 3-acetyl-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-acetyl-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID5309548
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name3-acetyl-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1ccc(C2SCC(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)
InChIKeyJVXRTJGUSUROLQ-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-acetyl-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid (CID 5309548) is 3-acetyl-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-acetyl-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-acetyl-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid is COc1ccc(C2SCC(C(=O)O)N2C(C)=O)cc1OC.
What is the InChIKey of 3-acetyl-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is JVXRTJGUSUROLQ-UHFFFAOYSA-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).
What are the key properties of 3-acetyl-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
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 3-acetyl-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 5309548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).