3-(diethylaminomethyl)-1,3-benzothiazol-2-one

C12H16N2OS — CID 796404

IUPAC3-(diethylaminomethyl)-1,3-benzothiazol-2-one
SMILESCCN(CC)Cn1c(=O)sc2ccccc21
InChIInChI=1S/C12H16N2OS/c1-3-13(4-2)9-14-10-7-5-6-8-11(10)16-12(14)15/h5-8H,3-4,9H2,1-2H3
InChIKeyKIHWFSXIMYDAPQ-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.36
Rot. Bonds4

About 3-(diethylaminomethyl)-1,3-benzothiazol-2-one

3-(diethylaminomethyl)-1,3-benzothiazol-2-one (PubChem CID 796404) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 3-(diethylaminomethyl)-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-(diethylaminomethyl)-1,3-benzothiazol-2-one
PubChem CID796404
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name3-(diethylaminomethyl)-1,3-benzothiazol-2-one
SMILESCCN(CC)Cn1c(=O)sc2ccccc21
InChIInChI=1S/C12H16N2OS/c1-3-13(4-2)9-14-10-7-5-6-8-11(10)16-12(14)15/h5-8H,3-4,9H2,1-2H3
InChIKeyKIHWFSXIMYDAPQ-UHFFFAOYSA-N
XLogP2.36
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(diethylaminomethyl)-1,3-benzothiazol-2-one?
The IUPAC name of 3-(diethylaminomethyl)-1,3-benzothiazol-2-one (CID 796404) is 3-(diethylaminomethyl)-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-(diethylaminomethyl)-1,3-benzothiazol-2-one?
The canonical SMILES for 3-(diethylaminomethyl)-1,3-benzothiazol-2-one is CCN(CC)Cn1c(=O)sc2ccccc21.
What is the InChIKey of 3-(diethylaminomethyl)-1,3-benzothiazol-2-one?
The InChIKey is KIHWFSXIMYDAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-3-13(4-2)9-14-10-7-5-6-8-11(10)16-12(14)15/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 3-(diethylaminomethyl)-1,3-benzothiazol-2-one?
3-(diethylaminomethyl)-1,3-benzothiazol-2-one has a molecular weight of 236.34 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylaminomethyl)-1,3-benzothiazol-2-one is sourced from PubChem (CID 796404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).