methyl 2-[bis(2-methylpropyl)amino]-3-oxo-4H-1,4-benzothiazine-6-carboxylate

C18H26N2O3S — CID 4098739

IUPACmethyl 2-[bis(2-methylpropyl)amino]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)C(N(CC(C)C)CC(C)C)S2
InChIInChI=1S/C18H26N2O3S/c1-11(2)9-20(10-12(3)4)17-16(21)19-14-8-13(18(22)23-5)6-7-15(14)24-17/h6-8,11-12,17H,9-10H2,1-5H3,(H,19,21)
InChIKeyCMSGFZCQFRAWEX-UHFFFAOYSA-N
MW350.48 g/mol
LogP3.46
Rot. Bonds6

About methyl 2-[bis(2-methylpropyl)amino]-3-oxo-4H-1,4-benzothiazine-6-carboxylate

methyl 2-[bis(2-methylpropyl)amino]-3-oxo-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 4098739) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is methyl 2-[bis(2-methylpropyl)amino]-3-oxo-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[bis(2-methylpropyl)amino]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
PubChem CID4098739
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Namemethyl 2-[bis(2-methylpropyl)amino]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)C(N(CC(C)C)CC(C)C)S2
InChIInChI=1S/C18H26N2O3S/c1-11(2)9-20(10-12(3)4)17-16(21)19-14-8-13(18(22)23-5)6-7-15(14)24-17/h6-8,11-12,17H,9-10H2,1-5H3,(H,19,21)
InChIKeyCMSGFZCQFRAWEX-UHFFFAOYSA-N
XLogP3.46
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[bis(2-methylpropyl)amino]-3-oxo-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

methyl 3-oxo-2-propyl-4H-1,4-benzothiazine-6-carboxylate
CID 23134791
(2R)-N-[2-(diethylamino)ethyl]-2-methyl-N-(2-methylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51942205
2-methyl-N-(2-methylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 42889102
2-ethyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl chloride
CID 166899697
N-(3-methylbutyl)-2-morpholin-4-ium-4-yl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 4615174
6-acetyl-2-ethyl-4H-1,4-benzothiazin-3-one
CID 84614787
methyl 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 40591772
(2S)-N-methoxy-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 27745078
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 40793791
[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 40793797
2-methylprop-2-enyl (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 35430102
methyl 3-bromo-4-[[cyclopropyl(2-methylpropyl)amino]methyl]benzoate
CID 102767376

Frequently Asked Questions

What is the IUPAC name of methyl 2-[bis(2-methylpropyl)amino]-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of methyl 2-[bis(2-methylpropyl)amino]-3-oxo-4H-1,4-benzothiazine-6-carboxylate (CID 4098739) is methyl 2-[bis(2-methylpropyl)amino]-3-oxo-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for methyl 2-[bis(2-methylpropyl)amino]-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for methyl 2-[bis(2-methylpropyl)amino]-3-oxo-4H-1,4-benzothiazine-6-carboxylate is COC(=O)c1ccc2c(c1)NC(=O)C(N(CC(C)C)CC(C)C)S2.
What is the InChIKey of methyl 2-[bis(2-methylpropyl)amino]-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is CMSGFZCQFRAWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-11(2)9-20(10-12(3)4)17-16(21)19-14-8-13(18(22)23-5)6-7-15(14)24-17/h6-8,11-12,17H,9-10H2,1-5H3,(H,19,21).
What are the key properties of methyl 2-[bis(2-methylpropyl)amino]-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
methyl 2-[bis(2-methylpropyl)amino]-3-oxo-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 350.48 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[bis(2-methylpropyl)amino]-3-oxo-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 4098739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).