methyl 2-methyl-2-[(1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbonyl)amino]propanoate

C16H20N2O6S — CID 55865340

IUPACmethyl 2-methyl-2-[(1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbonyl)amino]propanoate
SMILESCOC(=O)C(C)(C)NC(=O)c1ccc2c(c1)S(=O)(=O)N(C(C)C)C2=O
InChIInChI=1S/C16H20N2O6S/c1-9(2)18-14(20)11-7-6-10(8-12(11)25(18,22)23)13(19)17-16(3,4)15(21)24-5/h6-9H,1-5H3,(H,17,19)
InChIKeyXGWGKKKGDKTDEL-UHFFFAOYSA-N
MW368.41 g/mol
LogP0.92
Rot. Bonds4

About methyl 2-methyl-2-[(1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbonyl)amino]propanoate

methyl 2-methyl-2-[(1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbonyl)amino]propanoate (PubChem CID 55865340) has the molecular formula C16H20N2O6S and a molecular weight of 368.41 g/mol. Its IUPAC name is methyl 2-methyl-2-[(1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[(1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbonyl)amino]propanoate
PubChem CID55865340
Molecular FormulaC16H20N2O6S
Molecular Weight368.41 g/mol
Exact Mass368.10
IUPAC Namemethyl 2-methyl-2-[(1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbonyl)amino]propanoate
SMILESCOC(=O)C(C)(C)NC(=O)c1ccc2c(c1)S(=O)(=O)N(C(C)C)C2=O
InChIInChI=1S/C16H20N2O6S/c1-9(2)18-14(20)11-7-6-10(8-12(11)25(18,22)23)13(19)17-16(3,4)15(21)24-5/h6-9H,1-5H3,(H,17,19)
InChIKeyXGWGKKKGDKTDEL-UHFFFAOYSA-N
XLogP0.92
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-methyl-2-[(1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbonyl)amino]propanoate with MolForge

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Related Compounds

N-(1-amino-2,4-dimethylpentan-2-yl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride
CID 119599882
N-(2-aminoethyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 119385002
N-[(2R)-2-(ethylamino)propyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride
CID 120652306
N-(3-methyl-2-phenylbutyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 60511192
N'-(2-fluorobenzoyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbohydrazide
CID 55822548
N-[4-methyl-3-(trifluoromethyl)phenyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 60531543
1,1,3-trioxo-N-piperidin-4-yl-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride
CID 119389740
N-(5-fluoro-2-methylphenyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 60524060
N-[1-(2,6-difluorophenyl)propan-2-yl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 55876661
N-[4-chloro-3-(methylcarbamoyl)phenyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 55891329
N-[(5-bromothiophen-2-yl)methyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 55852544
2-[2-methoxyethyl-(1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbonyl)amino]acetic acid
CID 119189523

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[(1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbonyl)amino]propanoate?
The IUPAC name of methyl 2-methyl-2-[(1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbonyl)amino]propanoate (CID 55865340) is methyl 2-methyl-2-[(1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbonyl)amino]propanoate.
What is the SMILES notation for methyl 2-methyl-2-[(1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbonyl)amino]propanoate?
The canonical SMILES for methyl 2-methyl-2-[(1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbonyl)amino]propanoate is COC(=O)C(C)(C)NC(=O)c1ccc2c(c1)S(=O)(=O)N(C(C)C)C2=O.
What is the InChIKey of methyl 2-methyl-2-[(1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbonyl)amino]propanoate?
The InChIKey is XGWGKKKGDKTDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O6S/c1-9(2)18-14(20)11-7-6-10(8-12(11)25(18,22)23)13(19)17-16(3,4)15(21)24-5/h6-9H,1-5H3,(H,17,19).
What are the key properties of methyl 2-methyl-2-[(1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbonyl)amino]propanoate?
methyl 2-methyl-2-[(1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbonyl)amino]propanoate has a molecular weight of 368.41 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[(1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbonyl)amino]propanoate is sourced from PubChem (CID 55865340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).