methyl 3-oxo-2-propyl-4H-1,4-benzothiazine-6-carboxylate

C13H15NO3S — CID 23134791

IUPACmethyl 3-oxo-2-propyl-4H-1,4-benzothiazine-6-carboxylate
SMILESCCCC1Sc2ccc(C(=O)OC)cc2NC1=O
InChIInChI=1S/C13H15NO3S/c1-3-4-11-12(15)14-9-7-8(13(16)17-2)5-6-10(9)18-11/h5-7,11H,3-4H2,1-2H3,(H,14,15)
InChIKeyOVCBLOKWIWDCFU-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.69
Rot. Bonds3

About methyl 3-oxo-2-propyl-4H-1,4-benzothiazine-6-carboxylate

methyl 3-oxo-2-propyl-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 23134791) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is methyl 3-oxo-2-propyl-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxo-2-propyl-4H-1,4-benzothiazine-6-carboxylate
PubChem CID23134791
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Namemethyl 3-oxo-2-propyl-4H-1,4-benzothiazine-6-carboxylate
SMILESCCCC1Sc2ccc(C(=O)OC)cc2NC1=O
InChIInChI=1S/C13H15NO3S/c1-3-4-11-12(15)14-9-7-8(13(16)17-2)5-6-10(9)18-11/h5-7,11H,3-4H2,1-2H3,(H,14,15)
InChIKeyOVCBLOKWIWDCFU-UHFFFAOYSA-N
XLogP2.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-oxo-2-propyl-4H-1,4-benzothiazine-6-carboxylate 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

6-acetyl-2-butyl-4H-1,4-benzothiazin-3-one
CID 11601366
2-ethyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl chloride
CID 166899697
methyl 2-[bis(2-methylpropyl)amino]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 4098739
methyl 2-oxo-3-propyl-1,3-dihydroindole-6-carboxylate
CID 86099334
6-acetyl-2-ethyl-4H-1,4-benzothiazin-3-one
CID 84614787
butyl 2-[(4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 142023234
methyl 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 40591772
3-(6-methoxy-3-oxo-4H-1,4-benzothiazin-2-yl)propanoic acid
CID 84640451
methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopentane]-7-carboxylate
CID 115100077
(2S)-N-methoxy-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 27745078
2-methylprop-2-enyl (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 35430102
N-butyl-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51155062

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-2-propyl-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of methyl 3-oxo-2-propyl-4H-1,4-benzothiazine-6-carboxylate (CID 23134791) is methyl 3-oxo-2-propyl-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for methyl 3-oxo-2-propyl-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for methyl 3-oxo-2-propyl-4H-1,4-benzothiazine-6-carboxylate is CCCC1Sc2ccc(C(=O)OC)cc2NC1=O.
What is the InChIKey of methyl 3-oxo-2-propyl-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is OVCBLOKWIWDCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-3-4-11-12(15)14-9-7-8(13(16)17-2)5-6-10(9)18-11/h5-7,11H,3-4H2,1-2H3,(H,14,15).
What are the key properties of methyl 3-oxo-2-propyl-4H-1,4-benzothiazine-6-carboxylate?
methyl 3-oxo-2-propyl-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 265.33 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-2-propyl-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 23134791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).