4-(2-hydroxyethyl)-2,2-dimethyl-6-propanoyl-1,4-benzothiazin-3-one

C15H19NO3S — CID 84615034

IUPAC4-(2-hydroxyethyl)-2,2-dimethyl-6-propanoyl-1,4-benzothiazin-3-one
SMILESCCC(=O)c1ccc2c(c1)N(CCO)C(=O)C(C)(C)S2
InChIInChI=1S/C15H19NO3S/c1-4-12(18)10-5-6-13-11(9-10)16(7-8-17)14(19)15(2,3)20-13/h5-6,9,17H,4,7-8H2,1-3H3
InChIKeyINKKVELVDOUMKM-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.49
Rot. Bonds4

About 4-(2-hydroxyethyl)-2,2-dimethyl-6-propanoyl-1,4-benzothiazin-3-one

4-(2-hydroxyethyl)-2,2-dimethyl-6-propanoyl-1,4-benzothiazin-3-one (PubChem CID 84615034) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 4-(2-hydroxyethyl)-2,2-dimethyl-6-propanoyl-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-(2-hydroxyethyl)-2,2-dimethyl-6-propanoyl-1,4-benzothiazin-3-one
PubChem CID84615034
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name4-(2-hydroxyethyl)-2,2-dimethyl-6-propanoyl-1,4-benzothiazin-3-one
SMILESCCC(=O)c1ccc2c(c1)N(CCO)C(=O)C(C)(C)S2
InChIInChI=1S/C15H19NO3S/c1-4-12(18)10-5-6-13-11(9-10)16(7-8-17)14(19)15(2,3)20-13/h5-6,9,17H,4,7-8H2,1-3H3
InChIKeyINKKVELVDOUMKM-UHFFFAOYSA-N
XLogP2.49
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dimethyl-6-propanoyl-4-propyl-1,4-benzothiazin-3-one
CID 84615023
6-acetyl-4-(2-hydroxyethyl)-2,2-dimethyl-1,4-benzothiazin-3-one
CID 84614921
2,2-dimethyl-7-propanoyl-4-propyl-1,4-benzothiazin-3-one
CID 84615413
2-ethyl-4-(2-hydroxyethyl)-6-propanoyl-1,4-benzothiazin-3-one
CID 84615094
2-(6-acetyl-2,2-dimethyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 84614916
2-ethyl-4-methyl-6-propanoyl-1,4-benzothiazin-3-one
CID 84615087
6-(2-chloroacetyl)-2,2-diethyl-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one
CID 82162474
5-acetyl-1-(2-hydroxyethyl)-3,3-dimethylindol-2-one
CID 84758344
2,2-dimethyl-3-oxo-4-propyl-1,4-benzothiazine-7-carbaldehyde
CID 84616055
1-(2,2,4-trimethyl-3H-1,4-benzoxazin-6-yl)propan-1-one
CID 82340291
2-ethyl-4-(2-fluoroethyl)-7-propanoyl-1,4-benzothiazin-3-one
CID 84615429
4-ethyl-7-propanoyl-1,4-benzothiazin-3-one
CID 84615377

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethyl)-2,2-dimethyl-6-propanoyl-1,4-benzothiazin-3-one?
The IUPAC name of 4-(2-hydroxyethyl)-2,2-dimethyl-6-propanoyl-1,4-benzothiazin-3-one (CID 84615034) is 4-(2-hydroxyethyl)-2,2-dimethyl-6-propanoyl-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-(2-hydroxyethyl)-2,2-dimethyl-6-propanoyl-1,4-benzothiazin-3-one?
The canonical SMILES for 4-(2-hydroxyethyl)-2,2-dimethyl-6-propanoyl-1,4-benzothiazin-3-one is CCC(=O)c1ccc2c(c1)N(CCO)C(=O)C(C)(C)S2.
What is the InChIKey of 4-(2-hydroxyethyl)-2,2-dimethyl-6-propanoyl-1,4-benzothiazin-3-one?
The InChIKey is INKKVELVDOUMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-4-12(18)10-5-6-13-11(9-10)16(7-8-17)14(19)15(2,3)20-13/h5-6,9,17H,4,7-8H2,1-3H3.
What are the key properties of 4-(2-hydroxyethyl)-2,2-dimethyl-6-propanoyl-1,4-benzothiazin-3-one?
4-(2-hydroxyethyl)-2,2-dimethyl-6-propanoyl-1,4-benzothiazin-3-one has a molecular weight of 293.39 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethyl)-2,2-dimethyl-6-propanoyl-1,4-benzothiazin-3-one is sourced from PubChem (CID 84615034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).