4-methyl-2-pyrrolidin-3-yl-1,3-thiazole-5-carboxylic acid

C9H12N2O2S — CID 121199781

IUPAC4-methyl-2-pyrrolidin-3-yl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(C2CCNC2)sc1C(=O)O
InChIInChI=1S/C9H12N2O2S/c1-5-7(9(12)13)14-8(11-5)6-2-3-10-4-6/h6,10H,2-4H2,1H3,(H,12,13)
InChIKeyKWTDAXWRCCWMKQ-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.23
Rot. Bonds2

About 4-methyl-2-pyrrolidin-3-yl-1,3-thiazole-5-carboxylic acid

4-methyl-2-pyrrolidin-3-yl-1,3-thiazole-5-carboxylic acid (PubChem CID 121199781) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 4-methyl-2-pyrrolidin-3-yl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-pyrrolidin-3-yl-1,3-thiazole-5-carboxylic acid
PubChem CID121199781
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name4-methyl-2-pyrrolidin-3-yl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(C2CCNC2)sc1C(=O)O
InChIInChI=1S/C9H12N2O2S/c1-5-7(9(12)13)14-8(11-5)6-2-3-10-4-6/h6,10H,2-4H2,1H3,(H,12,13)
InChIKeyKWTDAXWRCCWMKQ-UHFFFAOYSA-N
XLogP1.23
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-pyrrolidin-3-yl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-pyrrolidin-3-yl-1,3-thiazole-5-carboxylic acid (CID 121199781) is 4-methyl-2-pyrrolidin-3-yl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-pyrrolidin-3-yl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-pyrrolidin-3-yl-1,3-thiazole-5-carboxylic acid is Cc1nc(C2CCNC2)sc1C(=O)O.
What is the InChIKey of 4-methyl-2-pyrrolidin-3-yl-1,3-thiazole-5-carboxylic acid?
The InChIKey is KWTDAXWRCCWMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-5-7(9(12)13)14-8(11-5)6-2-3-10-4-6/h6,10H,2-4H2,1H3,(H,12,13).
What are the key properties of 4-methyl-2-pyrrolidin-3-yl-1,3-thiazole-5-carboxylic acid?
4-methyl-2-pyrrolidin-3-yl-1,3-thiazole-5-carboxylic acid has a molecular weight of 212.27 g/mol, XLogP of 1.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-pyrrolidin-3-yl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 121199781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).