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

C9H11NO2S2 — CID 115037372

IUPAC2-(thian-3-yl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(C2CCCSC2)n1
InChIInChI=1S/C9H11NO2S2/c11-9(12)7-5-14-8(10-7)6-2-1-3-13-4-6/h5-6H,1-4H2,(H,11,12)
InChIKeyKHBPVNSEAUXEDV-UHFFFAOYSA-N
MW229.33 g/mol
LogP2.45
Rot. Bonds2

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

2-(thian-3-yl)-1,3-thiazole-4-carboxylic acid (PubChem CID 115037372) has the molecular formula C9H11NO2S2 and a molecular weight of 229.33 g/mol. Its IUPAC name is 2-(thian-3-yl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(thian-3-yl)-1,3-thiazole-4-carboxylic acid
PubChem CID115037372
Molecular FormulaC9H11NO2S2
Molecular Weight229.33 g/mol
Exact Mass229.02
IUPAC Name2-(thian-3-yl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(C2CCCSC2)n1
InChIInChI=1S/C9H11NO2S2/c11-9(12)7-5-14-8(10-7)6-2-1-3-13-4-6/h5-6H,1-4H2,(H,11,12)
InChIKeyKHBPVNSEAUXEDV-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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Related Compounds

2-[2-(thian-3-yl)-1,3-thiazol-4-yl]acetaldehyde
CID 115088245
2-(3-ethylcyclohexyl)-1,3-thiazole-4-carboxylic acid
CID 65401658
3-[2-(thian-3-yl)-1,3-thiazol-4-yl]propan-1-amine
CID 115088318
2-amino-2-[2-(thiolan-3-yl)-1,3-thiazol-4-yl]acetic acid
CID 164648525
3-[2-(thiolan-3-yl)-1,3-thiazol-4-yl]propanoic acid
CID 115087775
2-(azetidin-3-yl)-4-(thian-3-yl)-1,3-thiazole
CID 115043922
1-[2-(thian-3-yl)-1,3-thiazol-4-yl]propan-2-amine
CID 115088298
2-(1-pentylpiperidin-4-yl)-1,3-thiazole-4-carboxylic acid
CID 142706070
2-cyclopropyl-1,3-thiazole-4-carbohydrazide
CID 131063820
trans-(1R,2R)-2-[(2-cyclopropyl-1,3-thiazole-4-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 99645088
4-[4-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid
CID 66887389
ethyl 2-cyclobutyl-1,3-thiazole-4-carboxylate
CID 54513950

Frequently Asked Questions

What is the IUPAC name of 2-(thian-3-yl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(thian-3-yl)-1,3-thiazole-4-carboxylic acid (CID 115037372) is 2-(thian-3-yl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(thian-3-yl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(thian-3-yl)-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(C2CCCSC2)n1.
What is the InChIKey of 2-(thian-3-yl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is KHBPVNSEAUXEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S2/c11-9(12)7-5-14-8(10-7)6-2-1-3-13-4-6/h5-6H,1-4H2,(H,11,12).
What are the key properties of 2-(thian-3-yl)-1,3-thiazole-4-carboxylic acid?
2-(thian-3-yl)-1,3-thiazole-4-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 2-(thian-3-yl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 115037372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).