[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate

C19H22N2O6S2 — CID 45353063

IUPAC[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
SMILESCC(OC(=O)C12CCC(=O)N1c1ccccc1S2)C(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H22N2O6S2/c1-12(17(23)20(2)13-8-10-29(25,26)11-13)27-18(24)19-9-7-16(22)21(19)14-5-3-4-6-15(14)28-19/h3-6,12-13H,7-11H2,1-2H3
InChIKeyUVGXSJMCULIMPF-UHFFFAOYSA-N
MW438.53 g/mol
LogP1.19
Rot. Bonds4

About [1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate

[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate (PubChem CID 45353063) has the molecular formula C19H22N2O6S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is [1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate.

Molecular Properties

Compound Name[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
PubChem CID45353063
Molecular FormulaC19H22N2O6S2
Molecular Weight438.53 g/mol
Exact Mass438.09
IUPAC Name[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
SMILESCC(OC(=O)C12CCC(=O)N1c1ccccc1S2)C(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H22N2O6S2/c1-12(17(23)20(2)13-8-10-29(25,26)11-13)27-18(24)19-9-7-16(22)21(19)14-5-3-4-6-15(14)28-19/h3-6,12-13H,7-11H2,1-2H3
InChIKeyUVGXSJMCULIMPF-UHFFFAOYSA-N
XLogP1.19
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-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

[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2494720
[(1S)-1-(2-chlorophenyl)ethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 41409669
[1-(2-acetylanilino)-1-oxopropan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 17468422
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2706440
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 26007804
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 8574995
benzhydryl-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl]azanium
CID 9445960
(3aS)-3a-(4-methoxypiperidine-1-carbonyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one
CID 95233220
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 42883759
(2R)-2-(2,3-dihydroindol-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 9432308
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 26008872
(3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2088768

Frequently Asked Questions

What is the IUPAC name of [1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The IUPAC name of [1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate (CID 45353063) is [1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate.
What is the SMILES notation for [1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The canonical SMILES for [1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate is CC(OC(=O)C12CCC(=O)N1c1ccccc1S2)C(=O)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of [1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The InChIKey is UVGXSJMCULIMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6S2/c1-12(17(23)20(2)13-8-10-29(25,26)11-13)27-18(24)19-9-7-16(22)21(19)14-5-3-4-6-15(14)28-19/h3-6,12-13H,7-11H2,1-2H3.
What are the key properties of [1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate has a molecular weight of 438.53 g/mol, XLogP of 1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate is sourced from PubChem (CID 45353063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).