5-(thian-4-yl)-1,3-thiazole-2-carboxylic acid

C9H11NO2S2 — CID 115037365

IUPAC5-(thian-4-yl)-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1ncc(C2CCSCC2)s1
InChIInChI=1S/C9H11NO2S2/c11-9(12)8-10-5-7(14-8)6-1-3-13-4-2-6/h5-6H,1-4H2,(H,11,12)
InChIKeyNQCLTVFCKLJIQE-UHFFFAOYSA-N
MW229.33 g/mol
LogP2.45
Rot. Bonds2

About 5-(thian-4-yl)-1,3-thiazole-2-carboxylic acid

5-(thian-4-yl)-1,3-thiazole-2-carboxylic acid (PubChem CID 115037365) has the molecular formula C9H11NO2S2 and a molecular weight of 229.33 g/mol. Its IUPAC name is 5-(thian-4-yl)-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name5-(thian-4-yl)-1,3-thiazole-2-carboxylic acid
PubChem CID115037365
Molecular FormulaC9H11NO2S2
Molecular Weight229.33 g/mol
Exact Mass229.02
IUPAC Name5-(thian-4-yl)-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1ncc(C2CCSCC2)s1
InChIInChI=1S/C9H11NO2S2/c11-9(12)8-10-5-7(14-8)6-1-3-13-4-2-6/h5-6H,1-4H2,(H,11,12)
InChIKeyNQCLTVFCKLJIQE-UHFFFAOYSA-N
XLogP2.45
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 ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(thian-4-yl)-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 5-(thian-4-yl)-1,3-thiazole-2-carboxylic acid (CID 115037365) is 5-(thian-4-yl)-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 5-(thian-4-yl)-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 5-(thian-4-yl)-1,3-thiazole-2-carboxylic acid is O=C(O)c1ncc(C2CCSCC2)s1.
What is the InChIKey of 5-(thian-4-yl)-1,3-thiazole-2-carboxylic acid?
The InChIKey is NQCLTVFCKLJIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S2/c11-9(12)8-10-5-7(14-8)6-1-3-13-4-2-6/h5-6H,1-4H2,(H,11,12).
What are the key properties of 5-(thian-4-yl)-1,3-thiazole-2-carboxylic acid?
5-(thian-4-yl)-1,3-thiazole-2-carboxylic acid has a molecular weight of 229.33 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(thian-4-yl)-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 115037365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).