2,2-dimethyl-6-propanoyl-4-propyl-1,4-benzothiazin-3-one

C16H21NO2S — CID 84615023

IUPAC2,2-dimethyl-6-propanoyl-4-propyl-1,4-benzothiazin-3-one
SMILESCCCN1C(=O)C(C)(C)Sc2ccc(C(=O)CC)cc21
InChIInChI=1S/C16H21NO2S/c1-5-9-17-12-10-11(13(18)6-2)7-8-14(12)20-16(3,4)15(17)19/h7-8,10H,5-6,9H2,1-4H3
InChIKeyGGYDQALVVYIHJD-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.91
Rot. Bonds4

About 2,2-dimethyl-6-propanoyl-4-propyl-1,4-benzothiazin-3-one

2,2-dimethyl-6-propanoyl-4-propyl-1,4-benzothiazin-3-one (PubChem CID 84615023) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is 2,2-dimethyl-6-propanoyl-4-propyl-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2,2-dimethyl-6-propanoyl-4-propyl-1,4-benzothiazin-3-one
PubChem CID84615023
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name2,2-dimethyl-6-propanoyl-4-propyl-1,4-benzothiazin-3-one
SMILESCCCN1C(=O)C(C)(C)Sc2ccc(C(=O)CC)cc21
InChIInChI=1S/C16H21NO2S/c1-5-9-17-12-10-11(13(18)6-2)7-8-14(12)20-16(3,4)15(17)19/h7-8,10H,5-6,9H2,1-4H3
InChIKeyGGYDQALVVYIHJD-UHFFFAOYSA-N
XLogP3.91
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-hydroxyethyl)-2,2-dimethyl-6-propanoyl-1,4-benzothiazin-3-one
CID 84615034
2,2-dimethyl-7-propanoyl-4-propyl-1,4-benzothiazin-3-one
CID 84615413
6-acetyl-4-(2-hydroxyethyl)-2,2-dimethyl-1,4-benzothiazin-3-one
CID 84614921
2-(6-acetyl-2,2-dimethyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 84614916
2,2-dimethyl-3-oxo-4-propyl-1,4-benzothiazine-7-carbaldehyde
CID 84616055
2-ethyl-4-(2-hydroxyethyl)-6-propanoyl-1,4-benzothiazin-3-one
CID 84615094
2-ethyl-4-methyl-6-propanoyl-1,4-benzothiazin-3-one
CID 84615087
6-acetyl-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one
CID 28816456
1-(2,2,4-trimethyl-3H-1,4-benzoxazin-6-yl)propan-1-one
CID 82340291
6-(2-aminopropanoyl)-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one
CID 82339908
2-ethyl-4-(2-fluoroethyl)-7-propanoyl-1,4-benzothiazin-3-one
CID 84615429
3,3-dimethyl-2-oxo-N-phenyl-1-propylindole-6-carboxamide
CID 19832370

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-propanoyl-4-propyl-1,4-benzothiazin-3-one?
The IUPAC name of 2,2-dimethyl-6-propanoyl-4-propyl-1,4-benzothiazin-3-one (CID 84615023) is 2,2-dimethyl-6-propanoyl-4-propyl-1,4-benzothiazin-3-one.
What is the SMILES notation for 2,2-dimethyl-6-propanoyl-4-propyl-1,4-benzothiazin-3-one?
The canonical SMILES for 2,2-dimethyl-6-propanoyl-4-propyl-1,4-benzothiazin-3-one is CCCN1C(=O)C(C)(C)Sc2ccc(C(=O)CC)cc21.
What is the InChIKey of 2,2-dimethyl-6-propanoyl-4-propyl-1,4-benzothiazin-3-one?
The InChIKey is GGYDQALVVYIHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-5-9-17-12-10-11(13(18)6-2)7-8-14(12)20-16(3,4)15(17)19/h7-8,10H,5-6,9H2,1-4H3.
What are the key properties of 2,2-dimethyl-6-propanoyl-4-propyl-1,4-benzothiazin-3-one?
2,2-dimethyl-6-propanoyl-4-propyl-1,4-benzothiazin-3-one has a molecular weight of 291.42 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-propanoyl-4-propyl-1,4-benzothiazin-3-one is sourced from PubChem (CID 84615023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).