1,3-benzothiazol-5-ylmethanamine;5,5-dimethylhexanoic acid

C16H24N2O2S — CID 167496380

IUPAC1,3-benzothiazol-5-ylmethanamine;5,5-dimethylhexanoic acid
SMILESCC(C)(C)CCCC(=O)O.NCc1ccc2scnc2c1
InChIInChI=1S/C8H8N2S.C8H16O2/c9-4-6-1-2-8-7(3-6)10-5-11-8;1-8(2,3)6-4-5-7(9)10/h1-3,5H,4,9H2;4-6H2,1-3H3,(H,9,10)
InChIKeyZMVBSSWFIXDMJU-UHFFFAOYSA-N
MW308.45 g/mol
LogP4.04
Rot. Bonds4

About 1,3-benzothiazol-5-ylmethanamine;5,5-dimethylhexanoic acid

1,3-benzothiazol-5-ylmethanamine;5,5-dimethylhexanoic acid (PubChem CID 167496380) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 1,3-benzothiazol-5-ylmethanamine;5,5-dimethylhexanoic acid.

Molecular Properties

Compound Name1,3-benzothiazol-5-ylmethanamine;5,5-dimethylhexanoic acid
PubChem CID167496380
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name1,3-benzothiazol-5-ylmethanamine;5,5-dimethylhexanoic acid
SMILESCC(C)(C)CCCC(=O)O.NCc1ccc2scnc2c1
InChIInChI=1S/C8H8N2S.C8H16O2/c9-4-6-1-2-8-7(3-6)10-5-11-8;1-8(2,3)6-4-5-7(9)10/h1-3,5H,4,9H2;4-6H2,1-3H3,(H,9,10)
InChIKeyZMVBSSWFIXDMJU-UHFFFAOYSA-N
XLogP4.04
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-5-ylmethanamine;5,5-dimethylhexanoic acid?
The IUPAC name of 1,3-benzothiazol-5-ylmethanamine;5,5-dimethylhexanoic acid (CID 167496380) is 1,3-benzothiazol-5-ylmethanamine;5,5-dimethylhexanoic acid.
What is the SMILES notation for 1,3-benzothiazol-5-ylmethanamine;5,5-dimethylhexanoic acid?
The canonical SMILES for 1,3-benzothiazol-5-ylmethanamine;5,5-dimethylhexanoic acid is CC(C)(C)CCCC(=O)O.NCc1ccc2scnc2c1.
What is the InChIKey of 1,3-benzothiazol-5-ylmethanamine;5,5-dimethylhexanoic acid?
The InChIKey is ZMVBSSWFIXDMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2S.C8H16O2/c9-4-6-1-2-8-7(3-6)10-5-11-8;1-8(2,3)6-4-5-7(9)10/h1-3,5H,4,9H2;4-6H2,1-3H3,(H,9,10).
What are the key properties of 1,3-benzothiazol-5-ylmethanamine;5,5-dimethylhexanoic acid?
1,3-benzothiazol-5-ylmethanamine;5,5-dimethylhexanoic acid has a molecular weight of 308.45 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-5-ylmethanamine;5,5-dimethylhexanoic acid is sourced from PubChem (CID 167496380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).