[2-(1H-indol-3-yl)-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate

C21H16N2O4S — CID 4828971

IUPAC[2-(1H-indol-3-yl)-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
SMILESO=C(COC(=O)C12CCC(=O)N1c1ccccc1S2)c1c[nH]c2ccccc12
InChIInChI=1S/C21H16N2O4S/c24-17(14-11-22-15-6-2-1-5-13(14)15)12-27-20(26)21-10-9-19(25)23(21)16-7-3-4-8-18(16)28-21/h1-8,11,22H,9-10,12H2
InChIKeyANCSGGINKFNZOM-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.52
Rot. Bonds4

About [2-(1H-indol-3-yl)-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate

[2-(1H-indol-3-yl)-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate (PubChem CID 4828971) has the molecular formula C21H16N2O4S and a molecular weight of 392.44 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
PubChem CID4828971
Molecular FormulaC21H16N2O4S
Molecular Weight392.44 g/mol
Exact Mass392.08
IUPAC Name[2-(1H-indol-3-yl)-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
SMILESO=C(COC(=O)C12CCC(=O)N1c1ccccc1S2)c1c[nH]c2ccccc12
InChIInChI=1S/C21H16N2O4S/c24-17(14-11-22-15-6-2-1-5-13(14)15)12-27-20(26)21-10-9-19(25)23(21)16-7-3-4-8-18(16)28-21/h1-8,11,22H,9-10,12H2
InChIKeyANCSGGINKFNZOM-UHFFFAOYSA-N
XLogP3.52
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 42900301
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2706457
[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2684757
[2-(1H-indol-3-yl)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
CID 16526118
1-oxo-N-propyl-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 42924795
[2-(1H-indol-3-yl)-2-oxoethyl] butanoate
CID 4687931
[2-(1H-indol-3-yl)-2-oxoethyl] 2-methoxyacetate
CID 7775914
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 45355360
(3-fluorophenyl) 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 16573724
2-hydroxyethyl 7-chloro-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 75417415
[2-(1H-indol-3-yl)-2-oxoethyl] 2-phenylsulfanylacetate
CID 3362624
[2-(1H-indol-3-yl)-2-oxoethyl] 2-thiophen-3-ylacetate
CID 3937877

Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate (CID 4828971) is [2-(1H-indol-3-yl)-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate.
What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The canonical SMILES for [2-(1H-indol-3-yl)-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate is O=C(COC(=O)C12CCC(=O)N1c1ccccc1S2)c1c[nH]c2ccccc12.
What is the InChIKey of [2-(1H-indol-3-yl)-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
The InChIKey is ANCSGGINKFNZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4S/c24-17(14-11-22-15-6-2-1-5-13(14)15)12-27-20(26)21-10-9-19(25)23(21)16-7-3-4-8-18(16)28-21/h1-8,11,22H,9-10,12H2.
What are the key properties of [2-(1H-indol-3-yl)-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?
[2-(1H-indol-3-yl)-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate has a molecular weight of 392.44 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-3-yl)-2-oxoethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate is sourced from PubChem (CID 4828971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).