methyl 3-[(2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbonyl)amino]-3-(4-methylphenyl)propanoate

C21H21N3O5S2 — CID 55455320

IUPACmethyl 3-[(2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbonyl)amino]-3-(4-methylphenyl)propanoate
SMILESCOC(=O)CC(NC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12)c1ccc(C)cc1
InChIInChI=1S/C21H21N3O5S2/c1-13-3-5-14(6-4-13)16(12-19(25)29-2)22-20(26)15-7-8-17-18(11-15)30-21-23-31(27,28)10-9-24(17)21/h3-8,11,16H,9-10,12H2,1-2H3,(H,22,26)
InChIKeyIYQHOMFHXCNXMG-UHFFFAOYSA-N
MW459.55 g/mol
LogP2.64
Rot. Bonds5

About methyl 3-[(2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbonyl)amino]-3-(4-methylphenyl)propanoate

methyl 3-[(2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbonyl)amino]-3-(4-methylphenyl)propanoate (PubChem CID 55455320) has the molecular formula C21H21N3O5S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is methyl 3-[(2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbonyl)amino]-3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[(2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbonyl)amino]-3-(4-methylphenyl)propanoate
PubChem CID55455320
Molecular FormulaC21H21N3O5S2
Molecular Weight459.55 g/mol
Exact Mass459.09
IUPAC Namemethyl 3-[(2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbonyl)amino]-3-(4-methylphenyl)propanoate
SMILESCOC(=O)CC(NC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12)c1ccc(C)cc1
InChIInChI=1S/C21H21N3O5S2/c1-13-3-5-14(6-4-13)16(12-19(25)29-2)22-20(26)15-7-8-17-18(11-15)30-21-23-31(27,28)10-9-24(17)21/h3-8,11,16H,9-10,12H2,1-2H3,(H,22,26)
InChIKeyIYQHOMFHXCNXMG-UHFFFAOYSA-N
XLogP2.64
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[(2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbonyl)amino]-3-(4-methylphenyl)propanoate with MolForge

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Related Compounds

N-(3-methylbutan-2-yl)-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide
CID 17408899
2,2-dioxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide
CID 51154079
N-[3-(butan-2-ylamino)-3-oxopropyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide
CID 55948039
2,2-dioxo-N-phenyl-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide
CID 8713711
2,2-dioxo-N'-(pyridine-3-carbonyl)-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbohydrazide
CID 55343151
N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide
CID 55453827
methyl (3R)-3-[(3-fluoro-4-methylbenzoyl)amino]-3-(4-methylphenyl)propanoate
CID 31861915
2,2-dioxo-N-(2-phenylphenyl)-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide
CID 55329314
methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[(4-methylbenzoyl)amino]propanoate
CID 40565105
(1-anilino-1-oxobutan-2-yl) 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
CID 42925548
methyl 5-[[(2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylate
CID 55461963
methyl (3R)-3-[(4-methylbenzoyl)amino]-3-phenylpropanoate
CID 2054812

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbonyl)amino]-3-(4-methylphenyl)propanoate?
The IUPAC name of methyl 3-[(2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbonyl)amino]-3-(4-methylphenyl)propanoate (CID 55455320) is methyl 3-[(2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbonyl)amino]-3-(4-methylphenyl)propanoate.
What is the SMILES notation for methyl 3-[(2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbonyl)amino]-3-(4-methylphenyl)propanoate?
The canonical SMILES for methyl 3-[(2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbonyl)amino]-3-(4-methylphenyl)propanoate is COC(=O)CC(NC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12)c1ccc(C)cc1.
What is the InChIKey of methyl 3-[(2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbonyl)amino]-3-(4-methylphenyl)propanoate?
The InChIKey is IYQHOMFHXCNXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S2/c1-13-3-5-14(6-4-13)16(12-19(25)29-2)22-20(26)15-7-8-17-18(11-15)30-21-23-31(27,28)10-9-24(17)21/h3-8,11,16H,9-10,12H2,1-2H3,(H,22,26).
What are the key properties of methyl 3-[(2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbonyl)amino]-3-(4-methylphenyl)propanoate?
methyl 3-[(2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbonyl)amino]-3-(4-methylphenyl)propanoate has a molecular weight of 459.55 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbonyl)amino]-3-(4-methylphenyl)propanoate is sourced from PubChem (CID 55455320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).