3-methyl-6-[2-(propan-2-ylamino)ethyl]-1,3-benzothiazol-2-one

C13H18N2OS — CID 14995370

IUPAC3-methyl-6-[2-(propan-2-ylamino)ethyl]-1,3-benzothiazol-2-one
SMILESCC(C)NCCc1ccc2c(c1)sc(=O)n2C
InChIInChI=1S/C13H18N2OS/c1-9(2)14-7-6-10-4-5-11-12(8-10)17-13(16)15(11)3/h4-5,8-9,14H,6-7H2,1-3H3
InChIKeyREBZLQXZKJHUHT-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.14
Rot. Bonds4

About 3-methyl-6-[2-(propan-2-ylamino)ethyl]-1,3-benzothiazol-2-one

3-methyl-6-[2-(propan-2-ylamino)ethyl]-1,3-benzothiazol-2-one (PubChem CID 14995370) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 3-methyl-6-[2-(propan-2-ylamino)ethyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-methyl-6-[2-(propan-2-ylamino)ethyl]-1,3-benzothiazol-2-one
PubChem CID14995370
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name3-methyl-6-[2-(propan-2-ylamino)ethyl]-1,3-benzothiazol-2-one
SMILESCC(C)NCCc1ccc2c(c1)sc(=O)n2C
InChIInChI=1S/C13H18N2OS/c1-9(2)14-7-6-10-4-5-11-12(8-10)17-13(16)15(11)3/h4-5,8-9,14H,6-7H2,1-3H3
InChIKeyREBZLQXZKJHUHT-UHFFFAOYSA-N
XLogP2.14
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[2-(propan-2-ylamino)ethyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-methyl-6-[2-(propan-2-ylamino)ethyl]-1,3-benzothiazol-2-one (CID 14995370) is 3-methyl-6-[2-(propan-2-ylamino)ethyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-methyl-6-[2-(propan-2-ylamino)ethyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-methyl-6-[2-(propan-2-ylamino)ethyl]-1,3-benzothiazol-2-one is CC(C)NCCc1ccc2c(c1)sc(=O)n2C.
What is the InChIKey of 3-methyl-6-[2-(propan-2-ylamino)ethyl]-1,3-benzothiazol-2-one?
The InChIKey is REBZLQXZKJHUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-9(2)14-7-6-10-4-5-11-12(8-10)17-13(16)15(11)3/h4-5,8-9,14H,6-7H2,1-3H3.
What are the key properties of 3-methyl-6-[2-(propan-2-ylamino)ethyl]-1,3-benzothiazol-2-one?
3-methyl-6-[2-(propan-2-ylamino)ethyl]-1,3-benzothiazol-2-one has a molecular weight of 250.37 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[2-(propan-2-ylamino)ethyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 14995370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).