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

C17H20N2O2S — CID 52556486

IUPAC(3aS)-N-ethyl-N-(2-methylprop-2-enyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
SMILESC=C(C)CN(CC)C(=O)[C@@]12CCC(=O)N1c1ccccc1S2
InChIInChI=1S/C17H20N2O2S/c1-4-18(11-12(2)3)16(21)17-10-9-15(20)19(17)13-7-5-6-8-14(13)22-17/h5-8H,2,4,9-11H2,1,3H3/t17-/m0/s1
InChIKeyYZIIJMYPGSYRTI-KRWDZBQOSA-N
MW316.43 g/mol
LogP3.04
Rot. Bonds4

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

(3aS)-N-ethyl-N-(2-methylprop-2-enyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide (PubChem CID 52556486) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is (3aS)-N-ethyl-N-(2-methylprop-2-enyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide.

Molecular Properties

Compound Name(3aS)-N-ethyl-N-(2-methylprop-2-enyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
PubChem CID52556486
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name(3aS)-N-ethyl-N-(2-methylprop-2-enyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
SMILESC=C(C)CN(CC)C(=O)[C@@]12CCC(=O)N1c1ccccc1S2
InChIInChI=1S/C17H20N2O2S/c1-4-18(11-12(2)3)16(21)17-10-9-15(20)19(17)13-7-5-6-8-14(13)22-17/h5-8H,2,4,9-11H2,1,3H3/t17-/m0/s1
InChIKeyYZIIJMYPGSYRTI-KRWDZBQOSA-N
XLogP3.04
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS)-N-ethyl-N-(2-methylprop-2-enyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
The IUPAC name of (3aS)-N-ethyl-N-(2-methylprop-2-enyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide (CID 52556486) is (3aS)-N-ethyl-N-(2-methylprop-2-enyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide.
What is the SMILES notation for (3aS)-N-ethyl-N-(2-methylprop-2-enyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
The canonical SMILES for (3aS)-N-ethyl-N-(2-methylprop-2-enyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide is C=C(C)CN(CC)C(=O)[C@@]12CCC(=O)N1c1ccccc1S2.
What is the InChIKey of (3aS)-N-ethyl-N-(2-methylprop-2-enyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
The InChIKey is YZIIJMYPGSYRTI-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-4-18(11-12(2)3)16(21)17-10-9-15(20)19(17)13-7-5-6-8-14(13)22-17/h5-8H,2,4,9-11H2,1,3H3/t17-/m0/s1.
What are the key properties of (3aS)-N-ethyl-N-(2-methylprop-2-enyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
(3aS)-N-ethyl-N-(2-methylprop-2-enyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide has a molecular weight of 316.43 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-N-ethyl-N-(2-methylprop-2-enyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide is sourced from PubChem (CID 52556486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).