[2-(2-ethoxycarbonylanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate

C22H20N2O6S — CID 2706457

IUPAC[2-(2-ethoxycarbonylanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
SMILESCCOC(=O)c1ccccc1NC(=O)COC(=O)[C@@]12CCC(=O)N1c1ccccc1S2
InChIInChI=1S/C22H20N2O6S/c1-2-29-20(27)14-7-3-4-8-15(14)23-18(25)13-30-21(28)22-12-11-19(26)24(22)16-9-5-6-10-17(16)31-22/h3-10H,2,11-13H2,1H3,(H,23,25)/t22-/m0/s1
InChIKeyBZXYOVZCBJERAB-QFIPXVFZSA-N
MW440.48 g/mol
LogP2.97
Rot. Bonds6

About [2-(2-ethoxycarbonylanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate

[2-(2-ethoxycarbonylanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate (PubChem CID 2706457) has the molecular formula C22H20N2O6S and a molecular weight of 440.48 g/mol. Its IUPAC name is [2-(2-ethoxycarbonylanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate.

Molecular Properties

Compound Name[2-(2-ethoxycarbonylanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
PubChem CID2706457
Molecular FormulaC22H20N2O6S
Molecular Weight440.48 g/mol
Exact Mass440.10
IUPAC Name[2-(2-ethoxycarbonylanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
SMILESCCOC(=O)c1ccccc1NC(=O)COC(=O)[C@@]12CCC(=O)N1c1ccccc1S2
InChIInChI=1S/C22H20N2O6S/c1-2-29-20(27)14-7-3-4-8-15(14)23-18(25)13-30-21(28)22-12-11-19(26)24(22)16-9-5-6-10-17(16)31-22/h3-10H,2,11-13H2,1H3,(H,23,25)/t22-/m0/s1
InChIKeyBZXYOVZCBJERAB-QFIPXVFZSA-N
XLogP2.97
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(2-ethoxycarbonylanilino)-2-oxoethyl] (3aS)-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-(2-ethoxycarbonylanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2706456
[2-(2,6-diethylanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2687262
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2687275
[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2684757
[2-(4-hydroxyanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 27911015
[2-(4-bromoanilino)-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2684752
[2-(methylcarbamoylamino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2642767
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 5191667
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 42900301
[1-(2-acetylanilino)-1-oxopropan-2-yl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 17468422
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 41179808
[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

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethoxycarbonylanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The IUPAC name of [2-(2-ethoxycarbonylanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate (CID 2706457) is [2-(2-ethoxycarbonylanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate.
What is the SMILES notation for [2-(2-ethoxycarbonylanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The canonical SMILES for [2-(2-ethoxycarbonylanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate is CCOC(=O)c1ccccc1NC(=O)COC(=O)[C@@]12CCC(=O)N1c1ccccc1S2.
What is the InChIKey of [2-(2-ethoxycarbonylanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The InChIKey is BZXYOVZCBJERAB-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H20N2O6S/c1-2-29-20(27)14-7-3-4-8-15(14)23-18(25)13-30-21(28)22-12-11-19(26)24(22)16-9-5-6-10-17(16)31-22/h3-10H,2,11-13H2,1H3,(H,23,25)/t22-/m0/s1.
What are the key properties of [2-(2-ethoxycarbonylanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate has a molecular weight of 440.48 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxycarbonylanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate is sourced from PubChem (CID 2706457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).