[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate

C21H20N2O5S — CID 2706440

IUPAC[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
SMILESCOc1ccccc1NC(=O)[C@H](C)OC(=O)[C@]12CCC(=O)N1c1ccccc1S2
InChIInChI=1S/C21H20N2O5S/c1-13(19(25)22-14-7-3-5-9-16(14)27-2)28-20(26)21-12-11-18(24)23(21)15-8-4-6-10-17(15)29-21/h3-10,13H,11-12H2,1-2H3,(H,22,25)/t13-,21+/m0/s1
InChIKeyMNYFINZXURLTCJ-YEJXKQKISA-N
MW412.47 g/mol
LogP3.19
Rot. Bonds5

About [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate

[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate (PubChem CID 2706440) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
PubChem CID2706440
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
SMILESCOc1ccccc1NC(=O)[C@H](C)OC(=O)[C@]12CCC(=O)N1c1ccccc1S2
InChIInChI=1S/C21H20N2O5S/c1-13(19(25)22-14-7-3-5-9-16(14)27-2)28-20(26)21-12-11-18(24)23(21)15-8-4-6-10-17(15)29-21/h3-10,13H,11-12H2,1-2H3,(H,22,25)/t13-,21+/m0/s1
InChIKeyMNYFINZXURLTCJ-YEJXKQKISA-N
XLogP3.19
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(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
[2-(2,4-dimethoxyanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2686366
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2627422
[2-(2,6-diethylanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2687262
(3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2088768
(3aS)-3a-(4-methoxypiperidine-1-carbonyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one
CID 95233220
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
CID 7695474
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] propanoate
CID 7851261
(3aS)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 27698851
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7274399
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7544969
methyl 4-methyl-3-[(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)amino]benzoate
CID 55457843

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The IUPAC name of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate (CID 2706440) is [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate.
What is the SMILES notation for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The canonical SMILES for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate is COc1ccccc1NC(=O)[C@H](C)OC(=O)[C@]12CCC(=O)N1c1ccccc1S2.
What is the InChIKey of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The InChIKey is MNYFINZXURLTCJ-YEJXKQKISA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-13(19(25)22-14-7-3-5-9-16(14)27-2)28-20(26)21-12-11-18(24)23(21)15-8-4-6-10-17(15)29-21/h3-10,13H,11-12H2,1-2H3,(H,22,25)/t13-,21+/m0/s1.
What are the key properties of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate has a molecular weight of 412.47 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate is sourced from PubChem (CID 2706440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).