1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylic acid

C15H17NO2S — CID 7130621

IUPAC1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(Cc2nc3ccccc3s2)CCCCC1
InChIInChI=1S/C15H17NO2S/c17-14(18)15(8-4-1-5-9-15)10-13-16-11-6-2-3-7-12(11)19-13/h2-3,6-7H,1,4-5,8-10H2,(H,17,18)
InChIKeyVZNVKRYUHBRZPB-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.87
Rot. Bonds3

About 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylic acid

1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylic acid (PubChem CID 7130621) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylic acid
PubChem CID7130621
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(Cc2nc3ccccc3s2)CCCCC1
InChIInChI=1S/C15H17NO2S/c17-14(18)15(8-4-1-5-9-15)10-13-16-11-6-2-3-7-12(11)19-13/h2-3,6-7H,1,4-5,8-10H2,(H,17,18)
InChIKeyVZNVKRYUHBRZPB-UHFFFAOYSA-N
XLogP3.87
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylic acid (CID 7130621) is 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylic acid is O=C(O)C1(Cc2nc3ccccc3s2)CCCCC1.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylic acid?
The InChIKey is VZNVKRYUHBRZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c17-14(18)15(8-4-1-5-9-15)10-13-16-11-6-2-3-7-12(11)19-13/h2-3,6-7H,1,4-5,8-10H2,(H,17,18).
What are the key properties of 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylic acid?
1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylic acid has a molecular weight of 275.37 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 7130621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).