3-methyl-6-[4-(methylamino)butyl]-1,3-benzothiazol-2-one

C13H18N2OS — CID 15186653

IUPAC3-methyl-6-[4-(methylamino)butyl]-1,3-benzothiazol-2-one
SMILESCNCCCCc1ccc2c(c1)sc(=O)n2C
InChIInChI=1S/C13H18N2OS/c1-14-8-4-3-5-10-6-7-11-12(9-10)17-13(16)15(11)2/h6-7,9,14H,3-5,8H2,1-2H3
InChIKeyJFCWMXBQRYCECP-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.14
Rot. Bonds5

About 3-methyl-6-[4-(methylamino)butyl]-1,3-benzothiazol-2-one

3-methyl-6-[4-(methylamino)butyl]-1,3-benzothiazol-2-one (PubChem CID 15186653) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 3-methyl-6-[4-(methylamino)butyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-methyl-6-[4-(methylamino)butyl]-1,3-benzothiazol-2-one
PubChem CID15186653
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name3-methyl-6-[4-(methylamino)butyl]-1,3-benzothiazol-2-one
SMILESCNCCCCc1ccc2c(c1)sc(=O)n2C
InChIInChI=1S/C13H18N2OS/c1-14-8-4-3-5-10-6-7-11-12(9-10)17-13(16)15(11)2/h6-7,9,14H,3-5,8H2,1-2H3
InChIKeyJFCWMXBQRYCECP-UHFFFAOYSA-N
XLogP2.14
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[4-(methylamino)butyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-methyl-6-[4-(methylamino)butyl]-1,3-benzothiazol-2-one (CID 15186653) is 3-methyl-6-[4-(methylamino)butyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-methyl-6-[4-(methylamino)butyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-methyl-6-[4-(methylamino)butyl]-1,3-benzothiazol-2-one is CNCCCCc1ccc2c(c1)sc(=O)n2C.
What is the InChIKey of 3-methyl-6-[4-(methylamino)butyl]-1,3-benzothiazol-2-one?
The InChIKey is JFCWMXBQRYCECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-14-8-4-3-5-10-6-7-11-12(9-10)17-13(16)15(11)2/h6-7,9,14H,3-5,8H2,1-2H3.
What are the key properties of 3-methyl-6-[4-(methylamino)butyl]-1,3-benzothiazol-2-one?
3-methyl-6-[4-(methylamino)butyl]-1,3-benzothiazol-2-one has a molecular weight of 250.37 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[4-(methylamino)butyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 15186653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).