3-(3-chloro-4-methylthiophene-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid

C13H16ClNO3S2 — CID 103400135

IUPAC3-(3-chloro-4-methylthiophene-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
SMILESCc1csc(C(=O)N2C(C(=O)O)CSC2C(C)C)c1Cl
InChIInChI=1S/C13H16ClNO3S2/c1-6(2)12-15(8(5-20-12)13(17)18)11(16)10-9(14)7(3)4-19-10/h4,6,8,12H,5H2,1-3H3,(H,17,18)
InChIKeyPEKUSQYXFQYHPZ-UHFFFAOYSA-N
MW333.86 g/mol
LogP3.33
Rot. Bonds3

About 3-(3-chloro-4-methylthiophene-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid

3-(3-chloro-4-methylthiophene-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 103400135) has the molecular formula C13H16ClNO3S2 and a molecular weight of 333.86 g/mol. Its IUPAC name is 3-(3-chloro-4-methylthiophene-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-chloro-4-methylthiophene-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
PubChem CID103400135
Molecular FormulaC13H16ClNO3S2
Molecular Weight333.86 g/mol
Exact Mass333.03
IUPAC Name3-(3-chloro-4-methylthiophene-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
SMILESCc1csc(C(=O)N2C(C(=O)O)CSC2C(C)C)c1Cl
InChIInChI=1S/C13H16ClNO3S2/c1-6(2)12-15(8(5-20-12)13(17)18)11(16)10-9(14)7(3)4-19-10/h4,6,8,12H,5H2,1-3H3,(H,17,18)
InChIKeyPEKUSQYXFQYHPZ-UHFFFAOYSA-N
XLogP3.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.86
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methyl-1,3-thiazole-5-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 55236489
3-(3,5-dichlorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63780666
(2R,4S)-3-(2-chlorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 93033230
3-(4-methylthiadiazole-5-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63781762
3-(4-methyl-1,2-oxazole-5-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 66335399
1-(3-chloro-4-methylthiophene-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 103399931
3-(4-chloro-1-ethylpyrrole-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63779447
(2S,4S)-3-(2-fluorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 93033237
3-methoxycarbonyl-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63781303
3-(3-hydroxybenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63780688
3-[2-(2-methylphenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63780312
3-(6-oxo-1H-pyridine-3-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63781226

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylthiophene-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(3-chloro-4-methylthiophene-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid (CID 103400135) is 3-(3-chloro-4-methylthiophene-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(3-chloro-4-methylthiophene-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(3-chloro-4-methylthiophene-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid is Cc1csc(C(=O)N2C(C(=O)O)CSC2C(C)C)c1Cl.
What is the InChIKey of 3-(3-chloro-4-methylthiophene-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is PEKUSQYXFQYHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S2/c1-6(2)12-15(8(5-20-12)13(17)18)11(16)10-9(14)7(3)4-19-10/h4,6,8,12H,5H2,1-3H3,(H,17,18).
What are the key properties of 3-(3-chloro-4-methylthiophene-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
3-(3-chloro-4-methylthiophene-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 333.86 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylthiophene-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 103400135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).