5-[2-(2,2-dimethylcyclopropyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid

C13H13NO2S2 — CID 114016544

IUPAC5-[2-(2,2-dimethylcyclopropyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
SMILESCC1(C)CC1c1nc(-c2cc(C(=O)O)cs2)cs1
InChIInChI=1S/C13H13NO2S2/c1-13(2)4-8(13)11-14-9(6-18-11)10-3-7(5-17-10)12(15)16/h3,5-6,8H,4H2,1-2H3,(H,15,16)
InChIKeyXEYFOQJECURHJP-UHFFFAOYSA-N
MW279.39 g/mol
LogP4.08
Rot. Bonds3

About 5-[2-(2,2-dimethylcyclopropyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid

5-[2-(2,2-dimethylcyclopropyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid (PubChem CID 114016544) has the molecular formula C13H13NO2S2 and a molecular weight of 279.39 g/mol. Its IUPAC name is 5-[2-(2,2-dimethylcyclopropyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(2,2-dimethylcyclopropyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
PubChem CID114016544
Molecular FormulaC13H13NO2S2
Molecular Weight279.39 g/mol
Exact Mass279.04
IUPAC Name5-[2-(2,2-dimethylcyclopropyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
SMILESCC1(C)CC1c1nc(-c2cc(C(=O)O)cs2)cs1
InChIInChI=1S/C13H13NO2S2/c1-13(2)4-8(13)11-14-9(6-18-11)10-3-7(5-17-10)12(15)16/h3,5-6,8H,4H2,1-2H3,(H,15,16)
InChIKeyXEYFOQJECURHJP-UHFFFAOYSA-N
XLogP4.08
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,2-dimethylcyclopropyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid?
The IUPAC name of 5-[2-(2,2-dimethylcyclopropyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid (CID 114016544) is 5-[2-(2,2-dimethylcyclopropyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[2-(2,2-dimethylcyclopropyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-[2-(2,2-dimethylcyclopropyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid is CC1(C)CC1c1nc(-c2cc(C(=O)O)cs2)cs1.
What is the InChIKey of 5-[2-(2,2-dimethylcyclopropyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid?
The InChIKey is XEYFOQJECURHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S2/c1-13(2)4-8(13)11-14-9(6-18-11)10-3-7(5-17-10)12(15)16/h3,5-6,8H,4H2,1-2H3,(H,15,16).
What are the key properties of 5-[2-(2,2-dimethylcyclopropyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid?
5-[2-(2,2-dimethylcyclopropyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid has a molecular weight of 279.39 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,2-dimethylcyclopropyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid is sourced from PubChem (CID 114016544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).