2-[2,2-dimethylpropyl(methyl)amino]-6,7-dihydro-5H-1,3-benzothiazol-4-one

C13H20N2OS — CID 64976905

IUPAC2-[2,2-dimethylpropyl(methyl)amino]-6,7-dihydro-5H-1,3-benzothiazol-4-one
SMILESCN(CC(C)(C)C)c1nc2c(s1)CCCC2=O
InChIInChI=1S/C13H20N2OS/c1-13(2,3)8-15(4)12-14-11-9(16)6-5-7-10(11)17-12/h5-8H2,1-4H3
InChIKeyMUVWBHFSKGUJNQ-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.14
Rot. Bonds2

About 2-[2,2-dimethylpropyl(methyl)amino]-6,7-dihydro-5H-1,3-benzothiazol-4-one

2-[2,2-dimethylpropyl(methyl)amino]-6,7-dihydro-5H-1,3-benzothiazol-4-one (PubChem CID 64976905) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 2-[2,2-dimethylpropyl(methyl)amino]-6,7-dihydro-5H-1,3-benzothiazol-4-one.

Molecular Properties

Compound Name2-[2,2-dimethylpropyl(methyl)amino]-6,7-dihydro-5H-1,3-benzothiazol-4-one
PubChem CID64976905
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name2-[2,2-dimethylpropyl(methyl)amino]-6,7-dihydro-5H-1,3-benzothiazol-4-one
SMILESCN(CC(C)(C)C)c1nc2c(s1)CCCC2=O
InChIInChI=1S/C13H20N2OS/c1-13(2,3)8-15(4)12-14-11-9(16)6-5-7-10(11)17-12/h5-8H2,1-4H3
InChIKeyMUVWBHFSKGUJNQ-UHFFFAOYSA-N
XLogP3.14
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-dimethylpropyl(methyl)amino]-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The IUPAC name of 2-[2,2-dimethylpropyl(methyl)amino]-6,7-dihydro-5H-1,3-benzothiazol-4-one (CID 64976905) is 2-[2,2-dimethylpropyl(methyl)amino]-6,7-dihydro-5H-1,3-benzothiazol-4-one.
What is the SMILES notation for 2-[2,2-dimethylpropyl(methyl)amino]-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The canonical SMILES for 2-[2,2-dimethylpropyl(methyl)amino]-6,7-dihydro-5H-1,3-benzothiazol-4-one is CN(CC(C)(C)C)c1nc2c(s1)CCCC2=O.
What is the InChIKey of 2-[2,2-dimethylpropyl(methyl)amino]-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The InChIKey is MUVWBHFSKGUJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-13(2,3)8-15(4)12-14-11-9(16)6-5-7-10(11)17-12/h5-8H2,1-4H3.
What are the key properties of 2-[2,2-dimethylpropyl(methyl)amino]-6,7-dihydro-5H-1,3-benzothiazol-4-one?
2-[2,2-dimethylpropyl(methyl)amino]-6,7-dihydro-5H-1,3-benzothiazol-4-one has a molecular weight of 252.38 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-dimethylpropyl(methyl)amino]-6,7-dihydro-5H-1,3-benzothiazol-4-one is sourced from PubChem (CID 64976905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).