3-(2-cycloheptyl-1,3-thiazol-4-yl)benzoic acid

C17H19NO2S — CID 65399902

IUPAC3-(2-cycloheptyl-1,3-thiazol-4-yl)benzoic acid
SMILESO=C(O)c1cccc(-c2csc(C3CCCCCC3)n2)c1
InChIInChI=1S/C17H19NO2S/c19-17(20)14-9-5-8-13(10-14)15-11-21-16(18-15)12-6-3-1-2-4-7-12/h5,8-12H,1-4,6-7H2,(H,19,20)
InChIKeyJHQNDDVIIAPUJO-UHFFFAOYSA-N
MW301.41 g/mol
LogP4.95
Rot. Bonds3

About 3-(2-cycloheptyl-1,3-thiazol-4-yl)benzoic acid

3-(2-cycloheptyl-1,3-thiazol-4-yl)benzoic acid (PubChem CID 65399902) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 3-(2-cycloheptyl-1,3-thiazol-4-yl)benzoic acid.

Molecular Properties

Compound Name3-(2-cycloheptyl-1,3-thiazol-4-yl)benzoic acid
PubChem CID65399902
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name3-(2-cycloheptyl-1,3-thiazol-4-yl)benzoic acid
SMILESO=C(O)c1cccc(-c2csc(C3CCCCCC3)n2)c1
InChIInChI=1S/C17H19NO2S/c19-17(20)14-9-5-8-13(10-14)15-11-21-16(18-15)12-6-3-1-2-4-7-12/h5,8-12H,1-4,6-7H2,(H,19,20)
InChIKeyJHQNDDVIIAPUJO-UHFFFAOYSA-N
XLogP4.95
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cycloheptyl-1,3-thiazol-4-yl)benzoic acid?
The IUPAC name of 3-(2-cycloheptyl-1,3-thiazol-4-yl)benzoic acid (CID 65399902) is 3-(2-cycloheptyl-1,3-thiazol-4-yl)benzoic acid.
What is the SMILES notation for 3-(2-cycloheptyl-1,3-thiazol-4-yl)benzoic acid?
The canonical SMILES for 3-(2-cycloheptyl-1,3-thiazol-4-yl)benzoic acid is O=C(O)c1cccc(-c2csc(C3CCCCCC3)n2)c1.
What is the InChIKey of 3-(2-cycloheptyl-1,3-thiazol-4-yl)benzoic acid?
The InChIKey is JHQNDDVIIAPUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c19-17(20)14-9-5-8-13(10-14)15-11-21-16(18-15)12-6-3-1-2-4-7-12/h5,8-12H,1-4,6-7H2,(H,19,20).
What are the key properties of 3-(2-cycloheptyl-1,3-thiazol-4-yl)benzoic acid?
3-(2-cycloheptyl-1,3-thiazol-4-yl)benzoic acid has a molecular weight of 301.41 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cycloheptyl-1,3-thiazol-4-yl)benzoic acid is sourced from PubChem (CID 65399902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).