2-[methyl(thiolan-3-yl)amino]-1,3-thiazole-5-carboxylic acid

C9H12N2O2S2 — CID 62755026

IUPAC2-[methyl(thiolan-3-yl)amino]-1,3-thiazole-5-carboxylic acid
SMILESCN(c1ncc(C(=O)O)s1)C1CCSC1
InChIInChI=1S/C9H12N2O2S2/c1-11(6-2-3-14-5-6)9-10-4-7(15-9)8(12)13/h4,6H,2-3,5H2,1H3,(H,12,13)
InChIKeyTVZGQSBRVOWAQR-UHFFFAOYSA-N
MW244.34 g/mol
LogP1.78
Rot. Bonds3

About 2-[methyl(thiolan-3-yl)amino]-1,3-thiazole-5-carboxylic acid

2-[methyl(thiolan-3-yl)amino]-1,3-thiazole-5-carboxylic acid (PubChem CID 62755026) has the molecular formula C9H12N2O2S2 and a molecular weight of 244.34 g/mol. Its IUPAC name is 2-[methyl(thiolan-3-yl)amino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[methyl(thiolan-3-yl)amino]-1,3-thiazole-5-carboxylic acid
PubChem CID62755026
Molecular FormulaC9H12N2O2S2
Molecular Weight244.34 g/mol
Exact Mass244.03
IUPAC Name2-[methyl(thiolan-3-yl)amino]-1,3-thiazole-5-carboxylic acid
SMILESCN(c1ncc(C(=O)O)s1)C1CCSC1
InChIInChI=1S/C9H12N2O2S2/c1-11(6-2-3-14-5-6)9-10-4-7(15-9)8(12)13/h4,6H,2-3,5H2,1H3,(H,12,13)
InChIKeyTVZGQSBRVOWAQR-UHFFFAOYSA-N
XLogP1.78
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl(thiolan-3-yl)amino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[methyl(thiolan-3-yl)amino]-1,3-thiazole-5-carboxylic acid (CID 62755026) is 2-[methyl(thiolan-3-yl)amino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[methyl(thiolan-3-yl)amino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[methyl(thiolan-3-yl)amino]-1,3-thiazole-5-carboxylic acid is CN(c1ncc(C(=O)O)s1)C1CCSC1.
What is the InChIKey of 2-[methyl(thiolan-3-yl)amino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is TVZGQSBRVOWAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S2/c1-11(6-2-3-14-5-6)9-10-4-7(15-9)8(12)13/h4,6H,2-3,5H2,1H3,(H,12,13).
What are the key properties of 2-[methyl(thiolan-3-yl)amino]-1,3-thiazole-5-carboxylic acid?
2-[methyl(thiolan-3-yl)amino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 244.34 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(thiolan-3-yl)amino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 62755026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).