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

C9H11NO2S2 — CID 115037359

IUPAC4-(thian-2-yl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1scnc1C1CCCCS1
InChIInChI=1S/C9H11NO2S2/c11-9(12)8-7(10-5-14-8)6-3-1-2-4-13-6/h5-6H,1-4H2,(H,11,12)
InChIKeyJQHCNEZHBHBNMR-UHFFFAOYSA-N
MW229.33 g/mol
LogP2.80
Rot. Bonds2

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

4-(thian-2-yl)-1,3-thiazole-5-carboxylic acid (PubChem CID 115037359) has the molecular formula C9H11NO2S2 and a molecular weight of 229.33 g/mol. Its IUPAC name is 4-(thian-2-yl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(thian-2-yl)-1,3-thiazole-5-carboxylic acid
PubChem CID115037359
Molecular FormulaC9H11NO2S2
Molecular Weight229.33 g/mol
Exact Mass229.02
IUPAC Name4-(thian-2-yl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1scnc1C1CCCCS1
InChIInChI=1S/C9H11NO2S2/c11-9(12)8-7(10-5-14-8)6-3-1-2-4-13-6/h5-6H,1-4H2,(H,11,12)
InChIKeyJQHCNEZHBHBNMR-UHFFFAOYSA-N
XLogP2.80
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 ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(oxolan-2-yl)-1,3-thiazole-5-carboxylic acid
CID 115021656
4-(1,1-dioxothiolan-2-yl)-1,3-thiazole-5-carboxylic acid
CID 115046072
2-methyl-4-(thiolan-2-yl)-1,3-thiazole-5-carboxylic acid
CID 115037360
2-(thiolan-2-yl)-1,3-thiazole-5-carboxylic acid
CID 80620104
4-cyclopropyl-N-hydroxy-1,3-thiazole-5-carboxamide
CID 130890993
4-methyl-2-(thiolan-2-yl)-1,3-thiazole-5-carboxylic acid
CID 80620012
4-propan-2-yl-2-(thian-2-yl)pyrimidine-5-carboxylic acid
CID 80638062
2-(thian-2-yl)-1H-imidazo[4,5-b]pyridine-7-carboxylic acid
CID 112582636
4-cyclopentyl-N-(1,1-dioxothian-4-yl)-1,3-thiazole-5-carboxamide
CID 75522417
4-cyclopentyl-N-propan-2-ylsulfonyl-1,3-thiazole-5-carboxamide
CID 146089047
5-(thiolan-2-yl)-1,2-oxazole-3-carboxylic acid
CID 115021654
5-bromo-2-(thiolan-2-yl)pyrimidine-4-carboxylic acid
CID 106512127

Frequently Asked Questions

What is the IUPAC name of 4-(thian-2-yl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-(thian-2-yl)-1,3-thiazole-5-carboxylic acid (CID 115037359) is 4-(thian-2-yl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-(thian-2-yl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-(thian-2-yl)-1,3-thiazole-5-carboxylic acid is O=C(O)c1scnc1C1CCCCS1.
What is the InChIKey of 4-(thian-2-yl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is JQHCNEZHBHBNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S2/c11-9(12)8-7(10-5-14-8)6-3-1-2-4-13-6/h5-6H,1-4H2,(H,11,12).
What are the key properties of 4-(thian-2-yl)-1,3-thiazole-5-carboxylic acid?
4-(thian-2-yl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 229.33 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(thian-2-yl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 115037359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).