7-chloro-N-ethyl-N-(2-methylpropyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide

C17H21ClN2O2S — CID 51126164

IUPAC7-chloro-N-ethyl-N-(2-methylpropyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
SMILESCCN(CC(C)C)C(=O)C12CCC(=O)N1c1cc(Cl)ccc1S2
InChIInChI=1S/C17H21ClN2O2S/c1-4-19(10-11(2)3)16(22)17-8-7-15(21)20(17)13-9-12(18)5-6-14(13)23-17/h5-6,9,11H,4,7-8,10H2,1-3H3
InChIKeyKHPUMVYQTAMJSG-UHFFFAOYSA-N
MW352.89 g/mol
LogP3.77
Rot. Bonds4

About 7-chloro-N-ethyl-N-(2-methylpropyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide

7-chloro-N-ethyl-N-(2-methylpropyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide (PubChem CID 51126164) has the molecular formula C17H21ClN2O2S and a molecular weight of 352.89 g/mol. Its IUPAC name is 7-chloro-N-ethyl-N-(2-methylpropyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide.

Molecular Properties

Compound Name7-chloro-N-ethyl-N-(2-methylpropyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
PubChem CID51126164
Molecular FormulaC17H21ClN2O2S
Molecular Weight352.89 g/mol
Exact Mass352.10
IUPAC Name7-chloro-N-ethyl-N-(2-methylpropyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
SMILESCCN(CC(C)C)C(=O)C12CCC(=O)N1c1cc(Cl)ccc1S2
InChIInChI=1S/C17H21ClN2O2S/c1-4-19(10-11(2)3)16(22)17-8-7-15(21)20(17)13-9-12(18)5-6-14(13)23-17/h5-6,9,11H,4,7-8,10H2,1-3H3
InChIKeyKHPUMVYQTAMJSG-UHFFFAOYSA-N
XLogP3.77
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.89
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-chloro-N-ethyl-N-(2-methylpropyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-ethyl-N-(2-methylpropyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
The IUPAC name of 7-chloro-N-ethyl-N-(2-methylpropyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide (CID 51126164) is 7-chloro-N-ethyl-N-(2-methylpropyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide.
What is the SMILES notation for 7-chloro-N-ethyl-N-(2-methylpropyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
The canonical SMILES for 7-chloro-N-ethyl-N-(2-methylpropyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide is CCN(CC(C)C)C(=O)C12CCC(=O)N1c1cc(Cl)ccc1S2.
What is the InChIKey of 7-chloro-N-ethyl-N-(2-methylpropyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
The InChIKey is KHPUMVYQTAMJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O2S/c1-4-19(10-11(2)3)16(22)17-8-7-15(21)20(17)13-9-12(18)5-6-14(13)23-17/h5-6,9,11H,4,7-8,10H2,1-3H3.
What are the key properties of 7-chloro-N-ethyl-N-(2-methylpropyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
7-chloro-N-ethyl-N-(2-methylpropyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide has a molecular weight of 352.89 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-ethyl-N-(2-methylpropyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide is sourced from PubChem (CID 51126164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).