2-(2,2-dimethylpyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid

C14H20N2O2S — CID 113395780

IUPAC2-(2,2-dimethylpyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
SMILESCC1(C)CCCN1c1nc2c(s1)CCCC2C(=O)O
InChIInChI=1S/C14H20N2O2S/c1-14(2)7-4-8-16(14)13-15-11-9(12(17)18)5-3-6-10(11)19-13/h9H,3-8H2,1-2H3,(H,17,18)
InChIKeyYWGDHHKJULZDEJ-UHFFFAOYSA-N
MW280.39 g/mol
LogP3.03
Rot. Bonds2

About 2-(2,2-dimethylpyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid

2-(2,2-dimethylpyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid (PubChem CID 113395780) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 2-(2,2-dimethylpyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(2,2-dimethylpyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
PubChem CID113395780
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name2-(2,2-dimethylpyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
SMILESCC1(C)CCCN1c1nc2c(s1)CCCC2C(=O)O
InChIInChI=1S/C14H20N2O2S/c1-14(2)7-4-8-16(14)13-15-11-9(12(17)18)5-3-6-10(11)19-13/h9H,3-8H2,1-2H3,(H,17,18)
InChIKeyYWGDHHKJULZDEJ-UHFFFAOYSA-N
XLogP3.03
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(2,2-dimethylpyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid with MolForge

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Related Compounds

(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 96621503
2-(4-methyl-1,4-diazepan-1-yl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid
CID 113395668
2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid;hydrochloride
CID 119041795
2-ethenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 82672852
2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole-4-carboxylic acid
CID 84679162
2-(2,2-dimethylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 63218436
2-(4,4-dimethylazepan-1-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 65286484
2-[2-(hydroxymethyl)morpholin-4-yl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid
CID 113395821
2-[(2-methylcyclopentyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 113395786
5-(2,2-dimethylpyrrolidin-1-yl)-3H-1,3,4-thiadiazole-2-thione
CID 63217737
2-[(3-methoxyoxolan-3-yl)methylamino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 104766962
2-[(2-cyclohexylacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 59681868

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid?
The IUPAC name of 2-(2,2-dimethylpyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid (CID 113395780) is 2-(2,2-dimethylpyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid.
What is the SMILES notation for 2-(2,2-dimethylpyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid?
The canonical SMILES for 2-(2,2-dimethylpyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid is CC1(C)CCCN1c1nc2c(s1)CCCC2C(=O)O.
What is the InChIKey of 2-(2,2-dimethylpyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid?
The InChIKey is YWGDHHKJULZDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-14(2)7-4-8-16(14)13-15-11-9(12(17)18)5-3-6-10(11)19-13/h9H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 2-(2,2-dimethylpyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid?
2-(2,2-dimethylpyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid has a molecular weight of 280.39 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid is sourced from PubChem (CID 113395780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).