3-[2-(dimethylamino)ethyl]-6-pentanoyl-1,3-benzothiazol-2-one

C16H22N2O2S — CID 10614630

IUPAC3-[2-(dimethylamino)ethyl]-6-pentanoyl-1,3-benzothiazol-2-one
SMILESCCCCC(=O)c1ccc2c(c1)sc(=O)n2CCN(C)C
InChIInChI=1S/C16H22N2O2S/c1-4-5-6-14(19)12-7-8-13-15(11-12)21-16(20)18(13)10-9-17(2)3/h7-8,11H,4-6,9-10H2,1-3H3
InChIKeyFDDDNMGLWCABNI-UHFFFAOYSA-N
MW306.43 g/mol
LogP3.00
Rot. Bonds7

About 3-[2-(dimethylamino)ethyl]-6-pentanoyl-1,3-benzothiazol-2-one

3-[2-(dimethylamino)ethyl]-6-pentanoyl-1,3-benzothiazol-2-one (PubChem CID 10614630) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethyl]-6-pentanoyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethyl]-6-pentanoyl-1,3-benzothiazol-2-one
PubChem CID10614630
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name3-[2-(dimethylamino)ethyl]-6-pentanoyl-1,3-benzothiazol-2-one
SMILESCCCCC(=O)c1ccc2c(c1)sc(=O)n2CCN(C)C
InChIInChI=1S/C16H22N2O2S/c1-4-5-6-14(19)12-7-8-13-15(11-12)21-16(20)18(13)10-9-17(2)3/h7-8,11H,4-6,9-10H2,1-3H3
InChIKeyFDDDNMGLWCABNI-UHFFFAOYSA-N
XLogP3.00
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethyl]-6-pentanoyl-1,3-benzothiazol-2-one?
The IUPAC name of 3-[2-(dimethylamino)ethyl]-6-pentanoyl-1,3-benzothiazol-2-one (CID 10614630) is 3-[2-(dimethylamino)ethyl]-6-pentanoyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[2-(dimethylamino)ethyl]-6-pentanoyl-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[2-(dimethylamino)ethyl]-6-pentanoyl-1,3-benzothiazol-2-one is CCCCC(=O)c1ccc2c(c1)sc(=O)n2CCN(C)C.
What is the InChIKey of 3-[2-(dimethylamino)ethyl]-6-pentanoyl-1,3-benzothiazol-2-one?
The InChIKey is FDDDNMGLWCABNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-4-5-6-14(19)12-7-8-13-15(11-12)21-16(20)18(13)10-9-17(2)3/h7-8,11H,4-6,9-10H2,1-3H3.
What are the key properties of 3-[2-(dimethylamino)ethyl]-6-pentanoyl-1,3-benzothiazol-2-one?
3-[2-(dimethylamino)ethyl]-6-pentanoyl-1,3-benzothiazol-2-one has a molecular weight of 306.43 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethyl]-6-pentanoyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 10614630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).