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

C16H19NO2S — CID 43470940

IUPAC1-(1,3-benzothiazol-2-ylmethyl)cycloheptane-1-carboxylic acid
SMILESO=C(O)C1(Cc2nc3ccccc3s2)CCCCCC1
InChIInChI=1S/C16H19NO2S/c18-15(19)16(9-5-1-2-6-10-16)11-14-17-12-7-3-4-8-13(12)20-14/h3-4,7-8H,1-2,5-6,9-11H2,(H,18,19)
InChIKeyOXNXUIGQUVSSRF-UHFFFAOYSA-N
MW289.40 g/mol
LogP4.26
Rot. Bonds3

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

1-(1,3-benzothiazol-2-ylmethyl)cycloheptane-1-carboxylic acid (PubChem CID 43470940) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylmethyl)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethyl)cycloheptane-1-carboxylic acid
PubChem CID43470940
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name1-(1,3-benzothiazol-2-ylmethyl)cycloheptane-1-carboxylic acid
SMILESO=C(O)C1(Cc2nc3ccccc3s2)CCCCCC1
InChIInChI=1S/C16H19NO2S/c18-15(19)16(9-5-1-2-6-10-16)11-14-17-12-7-3-4-8-13(12)20-14/h3-4,7-8H,1-2,5-6,9-11H2,(H,18,19)
InChIKeyOXNXUIGQUVSSRF-UHFFFAOYSA-N
XLogP4.26
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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

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Related Compounds

3-(1,3-benzothiazol-2-ylmethyl)-1,1-dioxothiolane-3-carboxylic acid
CID 104632352
1-(1,3-benzothiazol-2-ylmethyl)-4-ethylcyclohexane-1-carboxylic acid
CID 104632347
1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]cycloheptane-1-carboxylic acid
CID 43470944
1-[(6-chloro-1,3-benzothiazol-2-yl)methyl]cycloheptane-1-carboxylic acid
CID 79525109
1-[(5-bromo-1,3-benzothiazol-2-yl)methyl]cyclopentane-1-carboxylic acid
CID 43470958
[4-[1-(1,3-benzothiazol-2-ylmethyl)cyclopentanecarbonyl]piperazin-1-yl]-phenylmethanone
CID 39948999
[1-(1,3-benzothiazol-2-ylmethyl)cyclopentyl]-(4-phenylpiperazin-1-yl)methanone
CID 39954191
N-(3-acetamidophenyl)-1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxamide
CID 9319098
1-(1,3-benzothiazol-2-ylmethyl)-N-(tetrazolidin-5-yl)cyclopentane-1-carboxamide
CID 134063872
1-(1,3-benzothiazol-2-ylmethyl)-N-butylcyclopentane-1-carboxamide
CID 43021084
N-(1H-benzimidazol-2-yl)-1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxamide
CID 8849903
1-(1,3-benzothiazol-2-ylmethyl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]cyclohexane-1-carboxamide
CID 71885629

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)cycloheptane-1-carboxylic acid?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)cycloheptane-1-carboxylic acid (CID 43470940) is 1-(1,3-benzothiazol-2-ylmethyl)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethyl)cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethyl)cycloheptane-1-carboxylic acid is O=C(O)C1(Cc2nc3ccccc3s2)CCCCCC1.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethyl)cycloheptane-1-carboxylic acid?
The InChIKey is OXNXUIGQUVSSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c18-15(19)16(9-5-1-2-6-10-16)11-14-17-12-7-3-4-8-13(12)20-14/h3-4,7-8H,1-2,5-6,9-11H2,(H,18,19).
What are the key properties of 1-(1,3-benzothiazol-2-ylmethyl)cycloheptane-1-carboxylic acid?
1-(1,3-benzothiazol-2-ylmethyl)cycloheptane-1-carboxylic acid has a molecular weight of 289.40 g/mol, XLogP of 4.26, 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)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 43470940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).