4-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid

C13H14ClFN2O3S — CID 82905330

IUPAC4-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
SMILESO=C(CN1CCSCC1C(=O)O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C13H14ClFN2O3S/c14-9-5-8(15)1-2-10(9)16-12(18)6-17-3-4-21-7-11(17)13(19)20/h1-2,5,11H,3-4,6-7H2,(H,16,18)(H,19,20)
InChIKeyLCANGRYJZJNEQK-UHFFFAOYSA-N
MW332.78 g/mol
LogP1.92
Rot. Bonds4

About 4-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid

4-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid (PubChem CID 82905330) has the molecular formula C13H14ClFN2O3S and a molecular weight of 332.78 g/mol. Its IUPAC name is 4-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
PubChem CID82905330
Molecular FormulaC13H14ClFN2O3S
Molecular Weight332.78 g/mol
Exact Mass332.04
IUPAC Name4-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
SMILESO=C(CN1CCSCC1C(=O)O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C13H14ClFN2O3S/c14-9-5-8(15)1-2-10(9)16-12(18)6-17-3-4-21-7-11(17)13(19)20/h1-2,5,11H,3-4,6-7H2,(H,16,18)(H,19,20)
InChIKeyLCANGRYJZJNEQK-UHFFFAOYSA-N
XLogP1.92
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.78
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid (CID 82905330) is 4-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid is O=C(CN1CCSCC1C(=O)O)Nc1ccc(F)cc1Cl.
What is the InChIKey of 4-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid?
The InChIKey is LCANGRYJZJNEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2O3S/c14-9-5-8(15)1-2-10(9)16-12(18)6-17-3-4-21-7-11(17)13(19)20/h1-2,5,11H,3-4,6-7H2,(H,16,18)(H,19,20).
What are the key properties of 4-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid?
4-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid has a molecular weight of 332.78 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82905330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).