[4-(6-methyl-4-oxo-3,1-benzothiazin-2-yl)phenyl] acetate

C17H13NO3S — CID 118509707

IUPAC[4-(6-methyl-4-oxo-3,1-benzothiazin-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2nc3ccc(C)cc3c(=O)s2)cc1
InChIInChI=1S/C17H13NO3S/c1-10-3-8-15-14(9-10)17(20)22-16(18-15)12-4-6-13(7-5-12)21-11(2)19/h3-9H,1-2H3
InChIKeyMSMDBPMLGMJNJL-UHFFFAOYSA-N
MW311.36 g/mol
LogP3.56
Rot. Bonds2

About [4-(6-methyl-4-oxo-3,1-benzothiazin-2-yl)phenyl] acetate

[4-(6-methyl-4-oxo-3,1-benzothiazin-2-yl)phenyl] acetate (PubChem CID 118509707) has the molecular formula C17H13NO3S and a molecular weight of 311.36 g/mol. Its IUPAC name is [4-(6-methyl-4-oxo-3,1-benzothiazin-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-(6-methyl-4-oxo-3,1-benzothiazin-2-yl)phenyl] acetate
PubChem CID118509707
Molecular FormulaC17H13NO3S
Molecular Weight311.36 g/mol
Exact Mass311.06
IUPAC Name[4-(6-methyl-4-oxo-3,1-benzothiazin-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2nc3ccc(C)cc3c(=O)s2)cc1
InChIInChI=1S/C17H13NO3S/c1-10-3-8-15-14(9-10)17(20)22-16(18-15)12-4-6-13(7-5-12)21-11(2)19/h3-9H,1-2H3
InChIKeyMSMDBPMLGMJNJL-UHFFFAOYSA-N
XLogP3.56
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-(6-methyl-4-oxo-3,1-benzothiazin-2-yl)phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-aminophenyl)-1,3-benzothiazol-6-yl] acetate
CID 58960450
[4-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]phenyl] acetate
CID 2344214
2-(4-methoxyphenyl)-6-methyl-1,3-benzothiazole
CID 12939261
(4-methylphenyl) acetate;zinc
CID 159589232
2-[2-(4-methylphenyl)-1,3-benzothiazol-6-yl]acetic acid
CID 39105357
[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate
CID 5182181
1-(4-methoxyphenyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 3635740
(4-methylphenyl) 2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetate
CID 7901017
[2,5-dimethyl-4-(4-oxo-3,1-benzothiazin-2-yl)phenyl] acetate;[4-(8-methoxy-4-oxo-1,3-benzothiazin-2-yl)phenyl] acetate;[3-methoxy-4-(4-oxo-3,1-benzothiazin-2-yl)phenyl] propanoate;[2-methyl-4-(4-oxo-3,1-benzothiazin-2-yl)phenyl] acetate;[3-methyl-4-(4-oxo-3,1-benzothiazin-2-yl)phenyl] acetate;[4-(6-methyl-4-oxo-1,3-benzothiazin-2-yl)phenyl] acetate;[4-(4-oxo-3,1-benzothiazin-2-yl)phenyl] acetate
CID 157361255
(4-methylphenyl) 2-(4-acetyloxyphenyl)acetate
CID 167274281
[4-(6-chloro-4-sulfanylidene-1,3-benzothiazin-2-yl)phenyl] acetate
CID 118509702
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577

Frequently Asked Questions

What is the IUPAC name of [4-(6-methyl-4-oxo-3,1-benzothiazin-2-yl)phenyl] acetate?
The IUPAC name of [4-(6-methyl-4-oxo-3,1-benzothiazin-2-yl)phenyl] acetate (CID 118509707) is [4-(6-methyl-4-oxo-3,1-benzothiazin-2-yl)phenyl] acetate.
What is the SMILES notation for [4-(6-methyl-4-oxo-3,1-benzothiazin-2-yl)phenyl] acetate?
The canonical SMILES for [4-(6-methyl-4-oxo-3,1-benzothiazin-2-yl)phenyl] acetate is CC(=O)Oc1ccc(-c2nc3ccc(C)cc3c(=O)s2)cc1.
What is the InChIKey of [4-(6-methyl-4-oxo-3,1-benzothiazin-2-yl)phenyl] acetate?
The InChIKey is MSMDBPMLGMJNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3S/c1-10-3-8-15-14(9-10)17(20)22-16(18-15)12-4-6-13(7-5-12)21-11(2)19/h3-9H,1-2H3.
What are the key properties of [4-(6-methyl-4-oxo-3,1-benzothiazin-2-yl)phenyl] acetate?
[4-(6-methyl-4-oxo-3,1-benzothiazin-2-yl)phenyl] acetate has a molecular weight of 311.36 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-methyl-4-oxo-3,1-benzothiazin-2-yl)phenyl] acetate is sourced from PubChem (CID 118509707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).