3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanoic acid

C14H17NO2S — CID 4962493

IUPAC3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanoic acid
SMILESCCC(C)(CC(=O)O)Cc1nc2ccccc2s1
InChIInChI=1S/C14H17NO2S/c1-3-14(2,9-13(16)17)8-12-15-10-6-4-5-7-11(10)18-12/h4-7H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyGIBIKRFPDXOAHN-UHFFFAOYSA-N
MW263.36 g/mol
LogP3.73
Rot. Bonds5

About 3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanoic acid

3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanoic acid (PubChem CID 4962493) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanoic acid.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanoic acid
PubChem CID4962493
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanoic acid
SMILESCCC(C)(CC(=O)O)Cc1nc2ccccc2s1
InChIInChI=1S/C14H17NO2S/c1-3-14(2,9-13(16)17)8-12-15-10-6-4-5-7-11(10)18-12/h4-7H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyGIBIKRFPDXOAHN-UHFFFAOYSA-N
XLogP3.73
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanoic acid?
The IUPAC name of 3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanoic acid (CID 4962493) is 3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanoic acid.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanoic acid?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanoic acid is CCC(C)(CC(=O)O)Cc1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanoic acid?
The InChIKey is GIBIKRFPDXOAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-3-14(2,9-13(16)17)8-12-15-10-6-4-5-7-11(10)18-12/h4-7H,3,8-9H2,1-2H3,(H,16,17).
What are the key properties of 3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanoic acid?
3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanoic acid has a molecular weight of 263.36 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanoic acid is sourced from PubChem (CID 4962493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).