4-(2-aminoprop-2-enyl)-2-(2-oxopropyl)-1,4-benzothiazin-3-one;ethane

C16H22N2O2S — CID 142997691

IUPAC4-(2-aminoprop-2-enyl)-2-(2-oxopropyl)-1,4-benzothiazin-3-one;ethane
SMILESC=C(N)CN1C(=O)C(CC(C)=O)Sc2ccccc21.CC
InChIInChI=1S/C14H16N2O2S.C2H6/c1-9(15)8-16-11-5-3-4-6-12(11)19-13(14(16)18)7-10(2)17;1-2/h3-6,13H,1,7-8,15H2,2H3;1-2H3
InChIKeyGDBNFBIONWYXJA-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.97
Rot. Bonds4

About 4-(2-aminoprop-2-enyl)-2-(2-oxopropyl)-1,4-benzothiazin-3-one;ethane

4-(2-aminoprop-2-enyl)-2-(2-oxopropyl)-1,4-benzothiazin-3-one;ethane (PubChem CID 142997691) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 4-(2-aminoprop-2-enyl)-2-(2-oxopropyl)-1,4-benzothiazin-3-one;ethane.

Molecular Properties

Compound Name4-(2-aminoprop-2-enyl)-2-(2-oxopropyl)-1,4-benzothiazin-3-one;ethane
PubChem CID142997691
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name4-(2-aminoprop-2-enyl)-2-(2-oxopropyl)-1,4-benzothiazin-3-one;ethane
SMILESC=C(N)CN1C(=O)C(CC(C)=O)Sc2ccccc21.CC
InChIInChI=1S/C14H16N2O2S.C2H6/c1-9(15)8-16-11-5-3-4-6-12(11)19-13(14(16)18)7-10(2)17;1-2/h3-6,13H,1,7-8,15H2,2H3;1-2H3
InChIKeyGDBNFBIONWYXJA-UHFFFAOYSA-N
XLogP2.97
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoprop-2-enyl)-2-(2-oxopropyl)-1,4-benzothiazin-3-one;ethane?
The IUPAC name of 4-(2-aminoprop-2-enyl)-2-(2-oxopropyl)-1,4-benzothiazin-3-one;ethane (CID 142997691) is 4-(2-aminoprop-2-enyl)-2-(2-oxopropyl)-1,4-benzothiazin-3-one;ethane.
What is the SMILES notation for 4-(2-aminoprop-2-enyl)-2-(2-oxopropyl)-1,4-benzothiazin-3-one;ethane?
The canonical SMILES for 4-(2-aminoprop-2-enyl)-2-(2-oxopropyl)-1,4-benzothiazin-3-one;ethane is C=C(N)CN1C(=O)C(CC(C)=O)Sc2ccccc21.CC.
What is the InChIKey of 4-(2-aminoprop-2-enyl)-2-(2-oxopropyl)-1,4-benzothiazin-3-one;ethane?
The InChIKey is GDBNFBIONWYXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S.C2H6/c1-9(15)8-16-11-5-3-4-6-12(11)19-13(14(16)18)7-10(2)17;1-2/h3-6,13H,1,7-8,15H2,2H3;1-2H3.
What are the key properties of 4-(2-aminoprop-2-enyl)-2-(2-oxopropyl)-1,4-benzothiazin-3-one;ethane?
4-(2-aminoprop-2-enyl)-2-(2-oxopropyl)-1,4-benzothiazin-3-one;ethane has a molecular weight of 306.43 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoprop-2-enyl)-2-(2-oxopropyl)-1,4-benzothiazin-3-one;ethane is sourced from PubChem (CID 142997691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).