2-cyclohexyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-6-carboxylic acid

C14H21NO2S — CID 115066663

IUPAC2-cyclohexyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)C1CCC2N=C(C3CCCCC3)SC2C1
InChIInChI=1S/C14H21NO2S/c16-14(17)10-6-7-11-12(8-10)18-13(15-11)9-4-2-1-3-5-9/h9-12H,1-8H2,(H,16,17)
InChIKeyXZCMDMPROUDMOE-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.33
Rot. Bonds2

About 2-cyclohexyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-6-carboxylic acid

2-cyclohexyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-6-carboxylic acid (PubChem CID 115066663) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 2-cyclohexyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-cyclohexyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-6-carboxylic acid
PubChem CID115066663
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name2-cyclohexyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)C1CCC2N=C(C3CCCCC3)SC2C1
InChIInChI=1S/C14H21NO2S/c16-14(17)10-6-7-11-12(8-10)18-13(15-11)9-4-2-1-3-5-9/h9-12H,1-8H2,(H,16,17)
InChIKeyXZCMDMPROUDMOE-UHFFFAOYSA-N
XLogP3.33
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-cyclohexyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-6-carboxylic acid (CID 115066663) is 2-cyclohexyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-cyclohexyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-cyclohexyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-6-carboxylic acid is O=C(O)C1CCC2N=C(C3CCCCC3)SC2C1.
What is the InChIKey of 2-cyclohexyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is XZCMDMPROUDMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c16-14(17)10-6-7-11-12(8-10)18-13(15-11)9-4-2-1-3-5-9/h9-12H,1-8H2,(H,16,17).
What are the key properties of 2-cyclohexyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-6-carboxylic acid?
2-cyclohexyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 267.39 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 115066663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).