2,7-dimethyl-1,3-benzothiazole-4-carboxylic acid

C10H9NO2S — CID 84675176

IUPAC2,7-dimethyl-1,3-benzothiazole-4-carboxylic acid
SMILESCc1nc2c(C(=O)O)ccc(C)c2s1
InChIInChI=1S/C10H9NO2S/c1-5-3-4-7(10(12)13)8-9(5)14-6(2)11-8/h3-4H,1-2H3,(H,12,13)
InChIKeyCGIGDZSDQLWBCM-UHFFFAOYSA-N
MW207.25 g/mol
LogP2.61
Rot. Bonds1

About 2,7-dimethyl-1,3-benzothiazole-4-carboxylic acid

2,7-dimethyl-1,3-benzothiazole-4-carboxylic acid (PubChem CID 84675176) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is 2,7-dimethyl-1,3-benzothiazole-4-carboxylic acid.

Molecular Properties

Compound Name2,7-dimethyl-1,3-benzothiazole-4-carboxylic acid
PubChem CID84675176
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Name2,7-dimethyl-1,3-benzothiazole-4-carboxylic acid
SMILESCc1nc2c(C(=O)O)ccc(C)c2s1
InChIInChI=1S/C10H9NO2S/c1-5-3-4-7(10(12)13)8-9(5)14-6(2)11-8/h3-4H,1-2H3,(H,12,13)
InChIKeyCGIGDZSDQLWBCM-UHFFFAOYSA-N
XLogP2.61
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,4,5-trimethyl-1,3-benzothiazole-7-carboxylic acid
CID 84686762
2,4,6-trimethyl-1,3-benzothiazole-7-carboxylic acid
CID 84686763
6-(2,5-dimethyl-1,3-thiazol-4-yl)-2-methylpyridine-3-carboxylic acid
CID 112561983
2-amino-7-methoxy-1,3-benzothiazole-4-carboxylic acid
CID 84689044
6-hydroxy-2-methyl-1,3-benzothiazole-4-carboxylic acid
CID 84676680
6-amino-2,7-dimethyl-1,3-benzothiazole-5-carboxylic acid
CID 167472743
6-(2,5-dimethyl-1,3-thiazol-4-yl)-2-oxo-1H-pyridine-3-carboxylic acid
CID 63752087
2-[2-(dimethylamino)ethyl-methylamino]-7-methyl-1,3-benzothiazole-4-carboxamide
CID 173109480
1,5-dimethylacridine-4-carboxylic acid
CID 10634490
4-(5-methyl-1,2,4-thiadiazol-3-yl)naphthalene-1-carboxylic acid
CID 174669002
2,3,4-trimethylindazole-7-carboxylic acid
CID 117110311
(2,5-dimethyl-1,3-benzothiazol-4-yl)boronic acid
CID 174110832

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-1,3-benzothiazole-4-carboxylic acid?
The IUPAC name of 2,7-dimethyl-1,3-benzothiazole-4-carboxylic acid (CID 84675176) is 2,7-dimethyl-1,3-benzothiazole-4-carboxylic acid.
What is the SMILES notation for 2,7-dimethyl-1,3-benzothiazole-4-carboxylic acid?
The canonical SMILES for 2,7-dimethyl-1,3-benzothiazole-4-carboxylic acid is Cc1nc2c(C(=O)O)ccc(C)c2s1.
What is the InChIKey of 2,7-dimethyl-1,3-benzothiazole-4-carboxylic acid?
The InChIKey is CGIGDZSDQLWBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c1-5-3-4-7(10(12)13)8-9(5)14-6(2)11-8/h3-4H,1-2H3,(H,12,13).
What are the key properties of 2,7-dimethyl-1,3-benzothiazole-4-carboxylic acid?
2,7-dimethyl-1,3-benzothiazole-4-carboxylic acid has a molecular weight of 207.25 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-1,3-benzothiazole-4-carboxylic acid is sourced from PubChem (CID 84675176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).