2,2-dimethyl-7-propanoyl-4-propyl-1,4-benzothiazin-3-one

C16H21NO2S — CID 84615413

IUPAC2,2-dimethyl-7-propanoyl-4-propyl-1,4-benzothiazin-3-one
SMILESCCCN1C(=O)C(C)(C)Sc2cc(C(=O)CC)ccc21
InChIInChI=1S/C16H21NO2S/c1-5-9-17-12-8-7-11(13(18)6-2)10-14(12)20-16(3,4)15(17)19/h7-8,10H,5-6,9H2,1-4H3
InChIKeyMCCJTKYUAAVRQY-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.91
Rot. Bonds4

About 2,2-dimethyl-7-propanoyl-4-propyl-1,4-benzothiazin-3-one

2,2-dimethyl-7-propanoyl-4-propyl-1,4-benzothiazin-3-one (PubChem CID 84615413) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is 2,2-dimethyl-7-propanoyl-4-propyl-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2,2-dimethyl-7-propanoyl-4-propyl-1,4-benzothiazin-3-one
PubChem CID84615413
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name2,2-dimethyl-7-propanoyl-4-propyl-1,4-benzothiazin-3-one
SMILESCCCN1C(=O)C(C)(C)Sc2cc(C(=O)CC)ccc21
InChIInChI=1S/C16H21NO2S/c1-5-9-17-12-8-7-11(13(18)6-2)10-14(12)20-16(3,4)15(17)19/h7-8,10H,5-6,9H2,1-4H3
InChIKeyMCCJTKYUAAVRQY-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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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-7-propanoyl-4-propyl-1,4-benzothiazin-3-one?
The IUPAC name of 2,2-dimethyl-7-propanoyl-4-propyl-1,4-benzothiazin-3-one (CID 84615413) is 2,2-dimethyl-7-propanoyl-4-propyl-1,4-benzothiazin-3-one.
What is the SMILES notation for 2,2-dimethyl-7-propanoyl-4-propyl-1,4-benzothiazin-3-one?
The canonical SMILES for 2,2-dimethyl-7-propanoyl-4-propyl-1,4-benzothiazin-3-one is CCCN1C(=O)C(C)(C)Sc2cc(C(=O)CC)ccc21.
What is the InChIKey of 2,2-dimethyl-7-propanoyl-4-propyl-1,4-benzothiazin-3-one?
The InChIKey is MCCJTKYUAAVRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-5-9-17-12-8-7-11(13(18)6-2)10-14(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-7-propanoyl-4-propyl-1,4-benzothiazin-3-one?
2,2-dimethyl-7-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-7-propanoyl-4-propyl-1,4-benzothiazin-3-one is sourced from PubChem (CID 84615413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).