(2S,4S)-3-(2-fluorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid

C14H16FNO3S — CID 809620

IUPAC(2S,4S)-3-(2-fluorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC[C@@H]1SC[C@H](C(=O)O)N1C(=O)c1ccccc1F
InChIInChI=1S/C14H16FNO3S/c1-2-5-12-16(11(8-20-12)14(18)19)13(17)9-6-3-4-7-10(9)15/h3-4,6-7,11-12H,2,5,8H2,1H3,(H,18,19)/t11-,12+/m1/s1
InChIKeyCMJLLHPNXMHWBL-NEPJUHHUSA-N
MW297.35 g/mol
LogP2.59
Rot. Bonds4

About (2S,4S)-3-(2-fluorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid

(2S,4S)-3-(2-fluorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 809620) has the molecular formula C14H16FNO3S and a molecular weight of 297.35 g/mol. Its IUPAC name is (2S,4S)-3-(2-fluorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-3-(2-fluorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID809620
Molecular FormulaC14H16FNO3S
Molecular Weight297.35 g/mol
Exact Mass297.08
IUPAC Name(2S,4S)-3-(2-fluorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC[C@@H]1SC[C@H](C(=O)O)N1C(=O)c1ccccc1F
InChIInChI=1S/C14H16FNO3S/c1-2-5-12-16(11(8-20-12)14(18)19)13(17)9-6-3-4-7-10(9)15/h3-4,6-7,11-12H,2,5,8H2,1H3,(H,18,19)/t11-,12+/m1/s1
InChIKeyCMJLLHPNXMHWBL-NEPJUHHUSA-N
XLogP2.59
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-fluoropyridine-4-carbonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 64950865
3-benzoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 42744256
3-[2-(2-fluorophenyl)acetyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63792427
3-(3-hydroxy-2-methylbenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 82810538
3-(3,4-difluorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63791881
3-(3-fluorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63790988
(2S,4S)-3-(2-fluorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 93033237
3-(2-bromo-4-chlorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 107986700
3-(4-hydroxy-2-methylbenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 107670804
2-ethyl-3-(2-methylsulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63791651
3-(2-hydroxy-5-iodobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 107731343
(2R,4R)-2-ethyl-3-(2-sulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 133064143

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-3-(2-fluorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2S,4S)-3-(2-fluorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid (CID 809620) is (2S,4S)-3-(2-fluorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2S,4S)-3-(2-fluorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2S,4S)-3-(2-fluorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid is CCC[C@@H]1SC[C@H](C(=O)O)N1C(=O)c1ccccc1F.
What is the InChIKey of (2S,4S)-3-(2-fluorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is CMJLLHPNXMHWBL-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H16FNO3S/c1-2-5-12-16(11(8-20-12)14(18)19)13(17)9-6-3-4-7-10(9)15/h3-4,6-7,11-12H,2,5,8H2,1H3,(H,18,19)/t11-,12+/m1/s1.
What are the key properties of (2S,4S)-3-(2-fluorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid?
(2S,4S)-3-(2-fluorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 297.35 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-3-(2-fluorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 809620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).