2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]acetic acid

C16H19NO2S — CID 2560604

IUPAC2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]acetic acid
SMILESO=C(O)CC1(Cc2nc3ccccc3s2)CCCCC1
InChIInChI=1S/C16H19NO2S/c18-15(19)11-16(8-4-1-5-9-16)10-14-17-12-6-2-3-7-13(12)20-14/h2-3,6-7H,1,4-5,8-11H2,(H,18,19)
InChIKeyNEKZQVUKABHVDH-UHFFFAOYSA-N
MW289.40 g/mol
LogP4.26
Rot. Bonds4

About 2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]acetic acid

2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]acetic acid (PubChem CID 2560604) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]acetic acid
PubChem CID2560604
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]acetic acid
SMILESO=C(O)CC1(Cc2nc3ccccc3s2)CCCCC1
InChIInChI=1S/C16H19NO2S/c18-15(19)11-16(8-4-1-5-9-16)10-14-17-12-6-2-3-7-13(12)20-14/h2-3,6-7H,1,4-5,8-11H2,(H,18,19)
InChIKeyNEKZQVUKABHVDH-UHFFFAOYSA-N
XLogP4.26
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]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-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]acetic acid?
The IUPAC name of 2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]acetic acid (CID 2560604) is 2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]acetic acid is O=C(O)CC1(Cc2nc3ccccc3s2)CCCCC1.
What is the InChIKey of 2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]acetic acid?
The InChIKey is NEKZQVUKABHVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c18-15(19)11-16(8-4-1-5-9-16)10-14-17-12-6-2-3-7-13(12)20-14/h2-3,6-7H,1,4-5,8-11H2,(H,18,19).
What are the key properties of 2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]acetic acid?
2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]acetic acid has a molecular weight of 289.40 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]acetic acid is sourced from PubChem (CID 2560604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).