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

C14H17NO3S — CID 84614921

IUPAC6-acetyl-4-(2-hydroxyethyl)-2,2-dimethyl-1,4-benzothiazin-3-one
SMILESCC(=O)c1ccc2c(c1)N(CCO)C(=O)C(C)(C)S2
InChIInChI=1S/C14H17NO3S/c1-9(17)10-4-5-12-11(8-10)15(6-7-16)13(18)14(2,3)19-12/h4-5,8,16H,6-7H2,1-3H3
InChIKeyRHDNTPXPIQSKEI-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.10
Rot. Bonds3

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

6-acetyl-4-(2-hydroxyethyl)-2,2-dimethyl-1,4-benzothiazin-3-one (PubChem CID 84614921) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 6-acetyl-4-(2-hydroxyethyl)-2,2-dimethyl-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-acetyl-4-(2-hydroxyethyl)-2,2-dimethyl-1,4-benzothiazin-3-one
PubChem CID84614921
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name6-acetyl-4-(2-hydroxyethyl)-2,2-dimethyl-1,4-benzothiazin-3-one
SMILESCC(=O)c1ccc2c(c1)N(CCO)C(=O)C(C)(C)S2
InChIInChI=1S/C14H17NO3S/c1-9(17)10-4-5-12-11(8-10)15(6-7-16)13(18)14(2,3)19-12/h4-5,8,16H,6-7H2,1-3H3
InChIKeyRHDNTPXPIQSKEI-UHFFFAOYSA-N
XLogP2.10
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-acetyl-4-(2-hydroxyethyl)-2,2-dimethyl-1,4-benzothiazin-3-one with MolForge

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Related Compounds

4-(2-hydroxyethyl)-2,2-dimethyl-6-propanoyl-1,4-benzothiazin-3-one
CID 84615034
2-(6-acetyl-2,2-dimethyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 84614916
2,2-dimethyl-6-propanoyl-4-propyl-1,4-benzothiazin-3-one
CID 84615023
5-acetyl-1-(2-hydroxyethyl)-3,3-dimethylindol-2-one
CID 84758344
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
6-acetyl-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one
CID 28816456
6-acetyl-4-[2-(dimethylamino)ethyl]-2,2-dimethyl-1,4-benzoxazin-3-one
CID 28816425
1-(6-acetyl-2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-2,2,2-trifluoroethanone
CID 71682478
6-acetyl-2,4-dimethyl-1,4-benzothiazin-3-one
CID 82097058
(E)-but-2-enedioic acid;1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]ethanone
CID 6433445
2,2-dimethyl-3-oxo-4-propyl-1,4-benzothiazine-7-carbaldehyde
CID 84616055

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-4-(2-hydroxyethyl)-2,2-dimethyl-1,4-benzothiazin-3-one?
The IUPAC name of 6-acetyl-4-(2-hydroxyethyl)-2,2-dimethyl-1,4-benzothiazin-3-one (CID 84614921) is 6-acetyl-4-(2-hydroxyethyl)-2,2-dimethyl-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-acetyl-4-(2-hydroxyethyl)-2,2-dimethyl-1,4-benzothiazin-3-one?
The canonical SMILES for 6-acetyl-4-(2-hydroxyethyl)-2,2-dimethyl-1,4-benzothiazin-3-one is CC(=O)c1ccc2c(c1)N(CCO)C(=O)C(C)(C)S2.
What is the InChIKey of 6-acetyl-4-(2-hydroxyethyl)-2,2-dimethyl-1,4-benzothiazin-3-one?
The InChIKey is RHDNTPXPIQSKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-9(17)10-4-5-12-11(8-10)15(6-7-16)13(18)14(2,3)19-12/h4-5,8,16H,6-7H2,1-3H3.
What are the key properties of 6-acetyl-4-(2-hydroxyethyl)-2,2-dimethyl-1,4-benzothiazin-3-one?
6-acetyl-4-(2-hydroxyethyl)-2,2-dimethyl-1,4-benzothiazin-3-one has a molecular weight of 279.36 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-4-(2-hydroxyethyl)-2,2-dimethyl-1,4-benzothiazin-3-one is sourced from PubChem (CID 84614921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).