2-[2-(methylamino)-2-oxoethyl]-1,3-thiazolidine-4-carboxylic acid

C7H12N2O3S — CID 80500452

IUPAC2-[2-(methylamino)-2-oxoethyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCNC(=O)CC1NC(C(=O)O)CS1
InChIInChI=1S/C7H12N2O3S/c1-8-5(10)2-6-9-4(3-13-6)7(11)12/h4,6,9H,2-3H2,1H3,(H,8,10)(H,11,12)
InChIKeyMPMVDMXPCFNWKB-UHFFFAOYSA-N
MW204.25 g/mol
LogP-0.76
Rot. Bonds3

About 2-[2-(methylamino)-2-oxoethyl]-1,3-thiazolidine-4-carboxylic acid

2-[2-(methylamino)-2-oxoethyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 80500452) has the molecular formula C7H12N2O3S and a molecular weight of 204.25 g/mol. Its IUPAC name is 2-[2-(methylamino)-2-oxoethyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(methylamino)-2-oxoethyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID80500452
Molecular FormulaC7H12N2O3S
Molecular Weight204.25 g/mol
Exact Mass204.06
IUPAC Name2-[2-(methylamino)-2-oxoethyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCNC(=O)CC1NC(C(=O)O)CS1
InChIInChI=1S/C7H12N2O3S/c1-8-5(10)2-6-9-4(3-13-6)7(11)12/h4,6,9H,2-3H2,1H3,(H,8,10)(H,11,12)
InChIKeyMPMVDMXPCFNWKB-UHFFFAOYSA-N
XLogP-0.76
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(methylamino)-2-oxoethyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-[2-(methylamino)-2-oxoethyl]-1,3-thiazolidine-4-carboxylic acid (CID 80500452) is 2-[2-(methylamino)-2-oxoethyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-[2-(methylamino)-2-oxoethyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-[2-(methylamino)-2-oxoethyl]-1,3-thiazolidine-4-carboxylic acid is CNC(=O)CC1NC(C(=O)O)CS1.
What is the InChIKey of 2-[2-(methylamino)-2-oxoethyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is MPMVDMXPCFNWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O3S/c1-8-5(10)2-6-9-4(3-13-6)7(11)12/h4,6,9H,2-3H2,1H3,(H,8,10)(H,11,12).
What are the key properties of 2-[2-(methylamino)-2-oxoethyl]-1,3-thiazolidine-4-carboxylic acid?
2-[2-(methylamino)-2-oxoethyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 204.25 g/mol, XLogP of -0.76, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methylamino)-2-oxoethyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 80500452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).