(3aS)-N,N-diethyl-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide

C15H18N2O2S — CID 52539866

IUPAC(3aS)-N,N-diethyl-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
SMILESCCN(CC)C(=O)[C@@]12CCC(=O)N1c1ccccc1S2
InChIInChI=1S/C15H18N2O2S/c1-3-16(4-2)14(19)15-10-9-13(18)17(15)11-7-5-6-8-12(11)20-15/h5-8H,3-4,9-10H2,1-2H3/t15-/m0/s1
InChIKeyLGKXMGYMSNEWBR-HNNXBMFYSA-N
MW290.39 g/mol
LogP2.48
Rot. Bonds3

About (3aS)-N,N-diethyl-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide

(3aS)-N,N-diethyl-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide (PubChem CID 52539866) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is (3aS)-N,N-diethyl-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide.

Molecular Properties

Compound Name(3aS)-N,N-diethyl-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
PubChem CID52539866
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name(3aS)-N,N-diethyl-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
SMILESCCN(CC)C(=O)[C@@]12CCC(=O)N1c1ccccc1S2
InChIInChI=1S/C15H18N2O2S/c1-3-16(4-2)14(19)15-10-9-13(18)17(15)11-7-5-6-8-12(11)20-15/h5-8H,3-4,9-10H2,1-2H3/t15-/m0/s1
InChIKeyLGKXMGYMSNEWBR-HNNXBMFYSA-N
XLogP2.48
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-diethyl-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 56684905
(3aS)-N-ethyl-N-(2-methylprop-2-enyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 52556486
(3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2088768
1-oxo-N-propyl-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 42924795
7-chloro-N-ethyl-N-(2-methylpropyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 51126164
1-oxo-N',N'-diphenyl-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbohydrazide
CID 16573763
N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 16573730
(3aS)-3a-(4-methoxypiperidine-1-carbonyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one
CID 95233220
(3aS)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 97185944
4-hydroxy-1-(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)piperidine-4-carboxylic acid
CID 120528243
[2-(2,6-diethylanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2687262
[2-(methylcarbamoylamino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2642767

Frequently Asked Questions

What is the IUPAC name of (3aS)-N,N-diethyl-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
The IUPAC name of (3aS)-N,N-diethyl-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide (CID 52539866) is (3aS)-N,N-diethyl-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide.
What is the SMILES notation for (3aS)-N,N-diethyl-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
The canonical SMILES for (3aS)-N,N-diethyl-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide is CCN(CC)C(=O)[C@@]12CCC(=O)N1c1ccccc1S2.
What is the InChIKey of (3aS)-N,N-diethyl-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
The InChIKey is LGKXMGYMSNEWBR-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-3-16(4-2)14(19)15-10-9-13(18)17(15)11-7-5-6-8-12(11)20-15/h5-8H,3-4,9-10H2,1-2H3/t15-/m0/s1.
What are the key properties of (3aS)-N,N-diethyl-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
(3aS)-N,N-diethyl-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide has a molecular weight of 290.39 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-N,N-diethyl-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide is sourced from PubChem (CID 52539866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).