2-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetic acid

C12H17NO2S — CID 60915660

IUPAC2-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetic acid
SMILESCCCC1CCc2nc(CC(=O)O)sc2C1
InChIInChI=1S/C12H17NO2S/c1-2-3-8-4-5-9-10(6-8)16-11(13-9)7-12(14)15/h8H,2-7H2,1H3,(H,14,15)
InChIKeyKBZMUXACSHOVHO-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.68
Rot. Bonds4

About 2-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetic acid

2-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetic acid (PubChem CID 60915660) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 2-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetic acid
PubChem CID60915660
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name2-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetic acid
SMILESCCCC1CCc2nc(CC(=O)O)sc2C1
InChIInChI=1S/C12H17NO2S/c1-2-3-8-4-5-9-10(6-8)16-11(13-9)7-12(14)15/h8H,2-7H2,1H3,(H,14,15)
InChIKeyKBZMUXACSHOVHO-UHFFFAOYSA-N
XLogP2.68
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetic acid?
The IUPAC name of 2-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetic acid (CID 60915660) is 2-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetic acid.
What is the SMILES notation for 2-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetic acid?
The canonical SMILES for 2-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetic acid is CCCC1CCc2nc(CC(=O)O)sc2C1.
What is the InChIKey of 2-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetic acid?
The InChIKey is KBZMUXACSHOVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-2-3-8-4-5-9-10(6-8)16-11(13-9)7-12(14)15/h8H,2-7H2,1H3,(H,14,15).
What are the key properties of 2-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetic acid?
2-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetic acid has a molecular weight of 239.34 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetic acid is sourced from PubChem (CID 60915660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).