2-(3-methylthiolan-3-yl)-1,3-thiazole-5-carboxylic acid

C9H11NO2S2 — CID 115037371

IUPAC2-(3-methylthiolan-3-yl)-1,3-thiazole-5-carboxylic acid
SMILESCC1(c2ncc(C(=O)O)s2)CCSC1
InChIInChI=1S/C9H11NO2S2/c1-9(2-3-13-5-9)8-10-4-6(14-8)7(11)12/h4H,2-3,5H2,1H3,(H,11,12)
InChIKeyZYBJBVPPXIFBEA-UHFFFAOYSA-N
MW229.33 g/mol
LogP2.24
Rot. Bonds2

About 2-(3-methylthiolan-3-yl)-1,3-thiazole-5-carboxylic acid

2-(3-methylthiolan-3-yl)-1,3-thiazole-5-carboxylic acid (PubChem CID 115037371) has the molecular formula C9H11NO2S2 and a molecular weight of 229.33 g/mol. Its IUPAC name is 2-(3-methylthiolan-3-yl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-methylthiolan-3-yl)-1,3-thiazole-5-carboxylic acid
PubChem CID115037371
Molecular FormulaC9H11NO2S2
Molecular Weight229.33 g/mol
Exact Mass229.02
IUPAC Name2-(3-methylthiolan-3-yl)-1,3-thiazole-5-carboxylic acid
SMILESCC1(c2ncc(C(=O)O)s2)CCSC1
InChIInChI=1S/C9H11NO2S2/c1-9(2-3-13-5-9)8-10-4-6(14-8)7(11)12/h4H,2-3,5H2,1H3,(H,11,12)
InChIKeyZYBJBVPPXIFBEA-UHFFFAOYSA-N
XLogP2.24
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-methylthiolan-3-yl)-1,3-thiazol-5-yl]methanamine
CID 115028917
2-(1-methoxycyclohexyl)-1,3-thiazole-5-carboxylic acid
CID 116744720
ethane;methyl 2-(1-methylcyclopentyl)-1,3-thiazole-5-carboxylate
CID 144668787
2-(4-phenyloxan-4-yl)-1,3-thiazole-5-carboxylic acid
CID 63081854
2-(3-methylthiolan-3-yl)-1,3-oxazole-4-carboxylic acid
CID 115028323
5-methylthieno[2,3-c]pyridine-2-carboxylic acid
CID 118346730
2-bromo-5-(3-methylthiolan-3-yl)-1,3,4-thiadiazole
CID 115049330
2-(2,2-dimethylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 63218436
4-methyl-2-(3-methylthiolan-3-yl)-1,3-thiazole-5-carbaldehyde
CID 115036349
2-(4-methyl-1-pyrazin-2-ylpiperidin-4-yl)-1,3-thiazole-5-carboxamide
CID 110100872
2-[1-(2-methoxyacetyl)-4-methylpiperidin-4-yl]-1,3-thiazole-5-carboxamide
CID 110100878
2-[(2,2-dimethylcyclopropyl)amino]-1,3-thiazole-5-carboxylic acid
CID 80570956

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylthiolan-3-yl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(3-methylthiolan-3-yl)-1,3-thiazole-5-carboxylic acid (CID 115037371) is 2-(3-methylthiolan-3-yl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(3-methylthiolan-3-yl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(3-methylthiolan-3-yl)-1,3-thiazole-5-carboxylic acid is CC1(c2ncc(C(=O)O)s2)CCSC1.
What is the InChIKey of 2-(3-methylthiolan-3-yl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is ZYBJBVPPXIFBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S2/c1-9(2-3-13-5-9)8-10-4-6(14-8)7(11)12/h4H,2-3,5H2,1H3,(H,11,12).
What are the key properties of 2-(3-methylthiolan-3-yl)-1,3-thiazole-5-carboxylic acid?
2-(3-methylthiolan-3-yl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 229.33 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylthiolan-3-yl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 115037371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).