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

C12H16N2OS — CID 19092086

IUPAC6-[4-(methylamino)butyl]-3H-1,3-benzothiazol-2-one
SMILESCNCCCCc1ccc2[nH]c(=O)sc2c1
InChIInChI=1S/C12H16N2OS/c1-13-7-3-2-4-9-5-6-10-11(8-9)16-12(15)14-10/h5-6,8,13H,2-4,7H2,1H3,(H,14,15)
InChIKeyIIHXKXZCCFRPKP-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.13
Rot. Bonds5

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

6-[4-(methylamino)butyl]-3H-1,3-benzothiazol-2-one (PubChem CID 19092086) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 6-[4-(methylamino)butyl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[4-(methylamino)butyl]-3H-1,3-benzothiazol-2-one
PubChem CID19092086
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name6-[4-(methylamino)butyl]-3H-1,3-benzothiazol-2-one
SMILESCNCCCCc1ccc2[nH]c(=O)sc2c1
InChIInChI=1S/C12H16N2OS/c1-13-7-3-2-4-9-5-6-10-11(8-9)16-12(15)14-10/h5-6,8,13H,2-4,7H2,1H3,(H,14,15)
InChIKeyIIHXKXZCCFRPKP-UHFFFAOYSA-N
XLogP2.13
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 6-[4-(methylamino)butyl]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-[4-(methylamino)butyl]-3H-1,3-benzothiazol-2-one (CID 19092086) is 6-[4-(methylamino)butyl]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[4-(methylamino)butyl]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[4-(methylamino)butyl]-3H-1,3-benzothiazol-2-one is CNCCCCc1ccc2[nH]c(=O)sc2c1.
What is the InChIKey of 6-[4-(methylamino)butyl]-3H-1,3-benzothiazol-2-one?
The InChIKey is IIHXKXZCCFRPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-13-7-3-2-4-9-5-6-10-11(8-9)16-12(15)14-10/h5-6,8,13H,2-4,7H2,1H3,(H,14,15).
What are the key properties of 6-[4-(methylamino)butyl]-3H-1,3-benzothiazol-2-one?
6-[4-(methylamino)butyl]-3H-1,3-benzothiazol-2-one has a molecular weight of 236.34 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(methylamino)butyl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 19092086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).