2-[1-(2-propan-2-yl-1,3-benzothiazol-4-yl)cyclopropyl]acetic acid

C15H17NO2S — CID 117440740

IUPAC2-[1-(2-propan-2-yl-1,3-benzothiazol-4-yl)cyclopropyl]acetic acid
SMILESCC(C)c1nc2c(C3(CC(=O)O)CC3)cccc2s1
InChIInChI=1S/C15H17NO2S/c1-9(2)14-16-13-10(4-3-5-11(13)19-14)15(6-7-15)8-12(17)18/h3-5,9H,6-8H2,1-2H3,(H,17,18)
InChIKeyCAWZNSKZCGIRKR-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.93
Rot. Bonds4

About 2-[1-(2-propan-2-yl-1,3-benzothiazol-4-yl)cyclopropyl]acetic acid

2-[1-(2-propan-2-yl-1,3-benzothiazol-4-yl)cyclopropyl]acetic acid (PubChem CID 117440740) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is 2-[1-(2-propan-2-yl-1,3-benzothiazol-4-yl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-propan-2-yl-1,3-benzothiazol-4-yl)cyclopropyl]acetic acid
PubChem CID117440740
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name2-[1-(2-propan-2-yl-1,3-benzothiazol-4-yl)cyclopropyl]acetic acid
SMILESCC(C)c1nc2c(C3(CC(=O)O)CC3)cccc2s1
InChIInChI=1S/C15H17NO2S/c1-9(2)14-16-13-10(4-3-5-11(13)19-14)15(6-7-15)8-12(17)18/h3-5,9H,6-8H2,1-2H3,(H,17,18)
InChIKeyCAWZNSKZCGIRKR-UHFFFAOYSA-N
XLogP3.93
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[1-(2-propan-2-yl-1,3-benzothiazol-4-yl)cyclopropyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-propan-2-yl-1,3-benzothiazol-4-yl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(2-propan-2-yl-1,3-benzothiazol-4-yl)cyclopropyl]acetic acid (CID 117440740) is 2-[1-(2-propan-2-yl-1,3-benzothiazol-4-yl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(2-propan-2-yl-1,3-benzothiazol-4-yl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(2-propan-2-yl-1,3-benzothiazol-4-yl)cyclopropyl]acetic acid is CC(C)c1nc2c(C3(CC(=O)O)CC3)cccc2s1.
What is the InChIKey of 2-[1-(2-propan-2-yl-1,3-benzothiazol-4-yl)cyclopropyl]acetic acid?
The InChIKey is CAWZNSKZCGIRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-9(2)14-16-13-10(4-3-5-11(13)19-14)15(6-7-15)8-12(17)18/h3-5,9H,6-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[1-(2-propan-2-yl-1,3-benzothiazol-4-yl)cyclopropyl]acetic acid?
2-[1-(2-propan-2-yl-1,3-benzothiazol-4-yl)cyclopropyl]acetic acid has a molecular weight of 275.37 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-propan-2-yl-1,3-benzothiazol-4-yl)cyclopropyl]acetic acid is sourced from PubChem (CID 117440740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).