2,2-dimethyl-3-(5-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid

C14H15NO2S — CID 64836100

IUPAC2,2-dimethyl-3-(5-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid
SMILESCc1ccc2sc(C3C(C(=O)O)C3(C)C)nc2c1
InChIInChI=1S/C14H15NO2S/c1-7-4-5-9-8(6-7)15-12(18-9)10-11(13(16)17)14(10,2)3/h4-6,10-11H,1-3H3,(H,16,17)
InChIKeyVJWJIFTYZLPOGB-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.43
Rot. Bonds2

About 2,2-dimethyl-3-(5-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid

2,2-dimethyl-3-(5-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid (PubChem CID 64836100) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 2,2-dimethyl-3-(5-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(5-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid
PubChem CID64836100
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name2,2-dimethyl-3-(5-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid
SMILESCc1ccc2sc(C3C(C(=O)O)C3(C)C)nc2c1
InChIInChI=1S/C14H15NO2S/c1-7-4-5-9-8(6-7)15-12(18-9)10-11(13(16)17)14(10,2)3/h4-6,10-11H,1-3H3,(H,16,17)
InChIKeyVJWJIFTYZLPOGB-UHFFFAOYSA-N
XLogP3.43
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Methyl-1,3-benzothiazole-5-carboxylic acid
CID 649953
4-(1,3-Benzothiazol-2-yl)butanoic acid
CID 829788
2-Phenyl-5-benzothiazoleacetic acid
CID 37534
3-(1,3-Benzothiazol-2-yl)propanoic acid
CID 770976
I+--Methyl-2-phenyl-5-benzothiazoleacetic acid
CID 40316
Methyl 4-(1,3-benzothiazol-2-yl)butanoate
CID 661084
1-(1,3-Benzothiazol-2-ylmethyl)cyclopentane-1-carboxylic acid
CID 2545746
2-(2-Benzothiazolyl)cyclohexanecarboxylic acid
CID 4962064
beta-Ethyl-beta-methyl-2-benzothiazolebutanoic acid
CID 4962493
6-(1,3-Benzothiazol-2-yl)cyclohex-3-ene-1-carboxylic acid
CID 4912821
1-(2-Benzothiazolylmethyl)cyclohexanecarboxylic acid
CID 7130621
(E)-4-(1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pent-4-enoic acid
CID 5808373

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(5-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-(5-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid (CID 64836100) is 2,2-dimethyl-3-(5-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-(5-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-(5-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid is Cc1ccc2sc(C3C(C(=O)O)C3(C)C)nc2c1.
What is the InChIKey of 2,2-dimethyl-3-(5-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid?
The InChIKey is VJWJIFTYZLPOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-7-4-5-9-8(6-7)15-12(18-9)10-11(13(16)17)14(10,2)3/h4-6,10-11H,1-3H3,(H,16,17).
What are the key properties of 2,2-dimethyl-3-(5-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid?
2,2-dimethyl-3-(5-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid has a molecular weight of 261.35 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(5-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 64836100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).