2-ethyl-4-methyl-6-propanoyl-1,4-benzothiazin-3-one

C14H17NO2S — CID 84615087

IUPAC2-ethyl-4-methyl-6-propanoyl-1,4-benzothiazin-3-one
SMILESCCC(=O)c1ccc2c(c1)N(C)C(=O)C(CC)S2
InChIInChI=1S/C14H17NO2S/c1-4-11(16)9-6-7-13-10(8-9)15(3)14(17)12(5-2)18-13/h6-8,12H,4-5H2,1-3H3
InChIKeyPBHNXPDVCCSFGM-UHFFFAOYSA-N
MW263.36 g/mol
LogP3.13
Rot. Bonds3

About 2-ethyl-4-methyl-6-propanoyl-1,4-benzothiazin-3-one

2-ethyl-4-methyl-6-propanoyl-1,4-benzothiazin-3-one (PubChem CID 84615087) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is 2-ethyl-4-methyl-6-propanoyl-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-ethyl-4-methyl-6-propanoyl-1,4-benzothiazin-3-one
PubChem CID84615087
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name2-ethyl-4-methyl-6-propanoyl-1,4-benzothiazin-3-one
SMILESCCC(=O)c1ccc2c(c1)N(C)C(=O)C(CC)S2
InChIInChI=1S/C14H17NO2S/c1-4-11(16)9-6-7-13-10(8-9)15(3)14(17)12(5-2)18-13/h6-8,12H,4-5H2,1-3H3
InChIKeyPBHNXPDVCCSFGM-UHFFFAOYSA-N
XLogP3.13
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-4-(2-hydroxyethyl)-6-propanoyl-1,4-benzothiazin-3-one
CID 84615094
2-ethyl-4-(2-fluoroethyl)-7-propanoyl-1,4-benzothiazin-3-one
CID 84615429
6-acetyl-2,4-dimethyl-1,4-benzothiazin-3-one
CID 82097058
2,2-dimethyl-6-propanoyl-4-propyl-1,4-benzothiazin-3-one
CID 84615023
4-(2-hydroxyethyl)-2,2-dimethyl-6-propanoyl-1,4-benzothiazin-3-one
CID 84615034
4-(2-fluoroethyl)-2-methyl-7-propanoyl-1,4-benzothiazin-3-one
CID 84615410
6-amino-2-ethyl-4-(2-hydroxyethyl)-1,4-benzothiazin-3-one
CID 84615651
7-acetyl-4-but-3-enyl-2-ethyl-1,4-benzothiazin-3-one
CID 84615176
6-amino-2-benzyl-4-methyl-1,4-benzothiazin-3-one
CID 50878239
2-methyl-7-propanoyl-4-prop-2-enyl-1,4-benzothiazin-3-one
CID 84615397
2,2-dimethyl-7-propanoyl-4-propyl-1,4-benzothiazin-3-one
CID 84615413
6-amino-4-but-3-enyl-2-ethyl-1,4-benzothiazin-3-one
CID 84615669

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-methyl-6-propanoyl-1,4-benzothiazin-3-one?
The IUPAC name of 2-ethyl-4-methyl-6-propanoyl-1,4-benzothiazin-3-one (CID 84615087) is 2-ethyl-4-methyl-6-propanoyl-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-ethyl-4-methyl-6-propanoyl-1,4-benzothiazin-3-one?
The canonical SMILES for 2-ethyl-4-methyl-6-propanoyl-1,4-benzothiazin-3-one is CCC(=O)c1ccc2c(c1)N(C)C(=O)C(CC)S2.
What is the InChIKey of 2-ethyl-4-methyl-6-propanoyl-1,4-benzothiazin-3-one?
The InChIKey is PBHNXPDVCCSFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-4-11(16)9-6-7-13-10(8-9)15(3)14(17)12(5-2)18-13/h6-8,12H,4-5H2,1-3H3.
What are the key properties of 2-ethyl-4-methyl-6-propanoyl-1,4-benzothiazin-3-one?
2-ethyl-4-methyl-6-propanoyl-1,4-benzothiazin-3-one has a molecular weight of 263.36 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-methyl-6-propanoyl-1,4-benzothiazin-3-one is sourced from PubChem (CID 84615087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).