1-(2,1-benzothiazol-3-yl)azepane-2-carboxylic acid

C14H16N2O2S — CID 66356548

IUPAC1-(2,1-benzothiazol-3-yl)azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1c1snc2ccccc12
InChIInChI=1S/C14H16N2O2S/c17-14(18)12-8-2-1-5-9-16(12)13-10-6-3-4-7-11(10)15-19-13/h3-4,6-7,12H,1-2,5,8-9H2,(H,17,18)
InChIKeyJDJUNTOAXPQXJE-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.13
Rot. Bonds2

About 1-(2,1-benzothiazol-3-yl)azepane-2-carboxylic acid

1-(2,1-benzothiazol-3-yl)azepane-2-carboxylic acid (PubChem CID 66356548) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 1-(2,1-benzothiazol-3-yl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(2,1-benzothiazol-3-yl)azepane-2-carboxylic acid
PubChem CID66356548
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name1-(2,1-benzothiazol-3-yl)azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1c1snc2ccccc12
InChIInChI=1S/C14H16N2O2S/c17-14(18)12-8-2-1-5-9-16(12)13-10-6-3-4-7-11(10)15-19-13/h3-4,6-7,12H,1-2,5,8-9H2,(H,17,18)
InChIKeyJDJUNTOAXPQXJE-UHFFFAOYSA-N
XLogP3.13
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(1,2-benzothiazol-3-yl)piperidine-2-carboxylic acid
CID 97169146
2-(2,1-benzothiazol-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102892292
3-(azepan-1-yl)-2,1-benzothiazole
CID 51133929
3-(4-chloropiperidin-1-yl)-2,1-benzothiazole
CID 66356181
methyl 1-(2,1-benzothiazol-3-yl)piperidine-4-carboxylate
CID 63372924
(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxylic acid
CID 93429227
1-(1-quinolin-4-ylpiperidin-2-yl)ethanone
CID 55258345
1-(1,3-benzothiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 16783768
N-[[1-(2,1-benzothiazol-3-yl)pyrrolidin-2-yl]methyl]cyclopropanamine
CID 66354897
1-(2,1-benzothiazol-3-yl)-3-methylpiperidine-3-carboxylic acid
CID 66354635
1-(4-carbamoylquinolin-2-yl)pyrrolidine-2-carboxylic acid
CID 63885030
1-(2,1-benzothiazol-3-yl)piperidine-3-carbaldehyde
CID 66353435

Frequently Asked Questions

What is the IUPAC name of 1-(2,1-benzothiazol-3-yl)azepane-2-carboxylic acid?
The IUPAC name of 1-(2,1-benzothiazol-3-yl)azepane-2-carboxylic acid (CID 66356548) is 1-(2,1-benzothiazol-3-yl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(2,1-benzothiazol-3-yl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(2,1-benzothiazol-3-yl)azepane-2-carboxylic acid is O=C(O)C1CCCCCN1c1snc2ccccc12.
What is the InChIKey of 1-(2,1-benzothiazol-3-yl)azepane-2-carboxylic acid?
The InChIKey is JDJUNTOAXPQXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c17-14(18)12-8-2-1-5-9-16(12)13-10-6-3-4-7-11(10)15-19-13/h3-4,6-7,12H,1-2,5,8-9H2,(H,17,18).
What are the key properties of 1-(2,1-benzothiazol-3-yl)azepane-2-carboxylic acid?
1-(2,1-benzothiazol-3-yl)azepane-2-carboxylic acid has a molecular weight of 276.36 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1-benzothiazol-3-yl)azepane-2-carboxylic acid is sourced from PubChem (CID 66356548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).