3-(3-fluoro-4-methoxybenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid

C13H14FNO4S — CID 63792333

IUPAC3-(3-fluoro-4-methoxybenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1ccc(C(=O)N2C(C)SCC2C(=O)O)cc1F
InChIInChI=1S/C13H14FNO4S/c1-7-15(10(6-20-7)13(17)18)12(16)8-3-4-11(19-2)9(14)5-8/h3-5,7,10H,6H2,1-2H3,(H,17,18)
InChIKeyAXRKBGGWWTYFHD-UHFFFAOYSA-N
MW299.32 g/mol
LogP1.82
Rot. Bonds3

About 3-(3-fluoro-4-methoxybenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid

3-(3-fluoro-4-methoxybenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63792333) has the molecular formula C13H14FNO4S and a molecular weight of 299.32 g/mol. Its IUPAC name is 3-(3-fluoro-4-methoxybenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-fluoro-4-methoxybenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63792333
Molecular FormulaC13H14FNO4S
Molecular Weight299.32 g/mol
Exact Mass299.06
IUPAC Name3-(3-fluoro-4-methoxybenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1ccc(C(=O)N2C(C)SCC2C(=O)O)cc1F
InChIInChI=1S/C13H14FNO4S/c1-7-15(10(6-20-7)13(17)18)12(16)8-3-4-11(19-2)9(14)5-8/h3-5,7,10H,6H2,1-2H3,(H,17,18)
InChIKeyAXRKBGGWWTYFHD-UHFFFAOYSA-N
XLogP1.82
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-fluoro-3-methylbenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63792472
3-[2-(3-fluoro-4-methoxyphenyl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63792492
3-(4-fluorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63792654
3-(3,5-difluorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63793201
3-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63780776
3-(2,4-dimethoxybenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63793202
3-(4-carbamoylbenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63793205
3-(4-iodobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63791430
3-(3-amino-4-methylbenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63792511
3-(4-bromo-3-chlorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 81290888
3-(3-chloro-4-iodobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 103219146
(2R)-1-(3-fluoro-4-methoxybenzoyl)piperidine-2-carboxylic acid
CID 79034351

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methoxybenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(3-fluoro-4-methoxybenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid (CID 63792333) is 3-(3-fluoro-4-methoxybenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(3-fluoro-4-methoxybenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(3-fluoro-4-methoxybenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid is COc1ccc(C(=O)N2C(C)SCC2C(=O)O)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methoxybenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is AXRKBGGWWTYFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO4S/c1-7-15(10(6-20-7)13(17)18)12(16)8-3-4-11(19-2)9(14)5-8/h3-5,7,10H,6H2,1-2H3,(H,17,18).
What are the key properties of 3-(3-fluoro-4-methoxybenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid?
3-(3-fluoro-4-methoxybenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 299.32 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methoxybenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63792333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).