3-(5-fluoro-2-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid

C12H12FNO3S — CID 55144207

IUPAC3-(5-fluoro-2-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCc1ccc(F)cc1C(=O)N1CSCC1C(=O)O
InChIInChI=1S/C12H12FNO3S/c1-7-2-3-8(13)4-9(7)11(15)14-6-18-5-10(14)12(16)17/h2-4,10H,5-6H2,1H3,(H,16,17)
InChIKeyBVRWAVSADFHHTJ-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.73
Rot. Bonds2

About 3-(5-fluoro-2-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid

3-(5-fluoro-2-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 55144207) has the molecular formula C12H12FNO3S and a molecular weight of 269.30 g/mol. Its IUPAC name is 3-(5-fluoro-2-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(5-fluoro-2-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID55144207
Molecular FormulaC12H12FNO3S
Molecular Weight269.30 g/mol
Exact Mass269.05
IUPAC Name3-(5-fluoro-2-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCc1ccc(F)cc1C(=O)N1CSCC1C(=O)O
InChIInChI=1S/C12H12FNO3S/c1-7-2-3-8(13)4-9(7)11(15)14-6-18-5-10(14)12(16)17/h2-4,10H,5-6H2,1H3,(H,16,17)
InChIKeyBVRWAVSADFHHTJ-UHFFFAOYSA-N
XLogP1.73
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(5-fluoro-2-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid (CID 55144207) is 3-(5-fluoro-2-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(5-fluoro-2-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(5-fluoro-2-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid is Cc1ccc(F)cc1C(=O)N1CSCC1C(=O)O.
What is the InChIKey of 3-(5-fluoro-2-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is BVRWAVSADFHHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO3S/c1-7-2-3-8(13)4-9(7)11(15)14-6-18-5-10(14)12(16)17/h2-4,10H,5-6H2,1H3,(H,16,17).
What are the key properties of 3-(5-fluoro-2-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid?
3-(5-fluoro-2-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 269.30 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 55144207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).