6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazole-2-carboxylic acid

C10H13NO2S — CID 67017808

IUPAC6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazole-2-carboxylic acid
SMILESCC1(C)CCc2nc(C(=O)O)sc2C1
InChIInChI=1S/C10H13NO2S/c1-10(2)4-3-6-7(5-10)14-8(11-6)9(12)13/h3-5H2,1-2H3,(H,12,13)
InChIKeyWGTRPDDQUGFJNI-UHFFFAOYSA-N
MW211.29 g/mol
LogP2.36
Rot. Bonds1

About 6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazole-2-carboxylic acid

6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazole-2-carboxylic acid (PubChem CID 67017808) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is 6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazole-2-carboxylic acid.

Molecular Properties

Compound Name6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazole-2-carboxylic acid
PubChem CID67017808
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Name6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazole-2-carboxylic acid
SMILESCC1(C)CCc2nc(C(=O)O)sc2C1
InChIInChI=1S/C10H13NO2S/c1-10(2)4-3-6-7(5-10)14-8(11-6)9(12)13/h3-5H2,1-2H3,(H,12,13)
InChIKeyWGTRPDDQUGFJNI-UHFFFAOYSA-N
XLogP2.36
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazole-2-carboxylic acid?
The IUPAC name of 6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazole-2-carboxylic acid (CID 67017808) is 6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazole-2-carboxylic acid.
What is the SMILES notation for 6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazole-2-carboxylic acid?
The canonical SMILES for 6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazole-2-carboxylic acid is CC1(C)CCc2nc(C(=O)O)sc2C1.
What is the InChIKey of 6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazole-2-carboxylic acid?
The InChIKey is WGTRPDDQUGFJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-10(2)4-3-6-7(5-10)14-8(11-6)9(12)13/h3-5H2,1-2H3,(H,12,13).
What are the key properties of 6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazole-2-carboxylic acid?
6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazole-2-carboxylic acid has a molecular weight of 211.29 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazole-2-carboxylic acid is sourced from PubChem (CID 67017808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).