3-(4-chloro-2-fluorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid

C12H11ClFNO3S — CID 63791065

IUPAC3-(4-chloro-2-fluorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C12H11ClFNO3S/c1-6-15(10(5-19-6)12(17)18)11(16)8-3-2-7(13)4-9(8)14/h2-4,6,10H,5H2,1H3,(H,17,18)
InChIKeyDHJLLDVWSUHSDG-UHFFFAOYSA-N
MW303.74 g/mol
LogP2.47
Rot. Bonds2

About 3-(4-chloro-2-fluorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid

3-(4-chloro-2-fluorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63791065) has the molecular formula C12H11ClFNO3S and a molecular weight of 303.74 g/mol. Its IUPAC name is 3-(4-chloro-2-fluorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-chloro-2-fluorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63791065
Molecular FormulaC12H11ClFNO3S
Molecular Weight303.74 g/mol
Exact Mass303.01
IUPAC Name3-(4-chloro-2-fluorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C12H11ClFNO3S/c1-6-15(10(5-19-6)12(17)18)11(16)8-3-2-7(13)4-9(8)14/h2-4,6,10H,5H2,1H3,(H,17,18)
InChIKeyDHJLLDVWSUHSDG-UHFFFAOYSA-N
XLogP2.47
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.74
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,4-dichlorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63791942
3-(2-chloro-4-methylbenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 106860578
3-(4-fluoro-3-methylbenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63792472
3-(3,5-difluorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63793201
3-(4-fluorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63792654
3-[(2,4-dichlorophenyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63793122
3-(2,4-dimethoxybenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63793202
3-(2-hydroxy-4-methoxybenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63790731
3-(3-fluoro-4-methoxybenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63792333
1-(4-chloro-2-fluorobenzoyl)-4-methylpiperidine-2-carboxylic acid
CID 114421066
3-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63791263
3-(4-bromo-3-chlorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 81290888

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-fluorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(4-chloro-2-fluorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid (CID 63791065) is 3-(4-chloro-2-fluorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(4-chloro-2-fluorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(4-chloro-2-fluorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid is CC1SCC(C(=O)O)N1C(=O)c1ccc(Cl)cc1F.
What is the InChIKey of 3-(4-chloro-2-fluorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is DHJLLDVWSUHSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNO3S/c1-6-15(10(5-19-6)12(17)18)11(16)8-3-2-7(13)4-9(8)14/h2-4,6,10H,5H2,1H3,(H,17,18).
What are the key properties of 3-(4-chloro-2-fluorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid?
3-(4-chloro-2-fluorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 303.74 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-fluorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63791065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).