(3aR)-1-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide

C18H13N3O2S3 — CID 51535561

IUPAC(3aR)-1-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
SMILESO=C1CC[C@]2(C(=O)Nc3nc(-c4cccs4)cs3)Sc3ccccc3N12
InChIInChI=1S/C18H13N3O2S3/c22-15-7-8-18(21(15)12-4-1-2-5-14(12)26-18)16(23)20-17-19-11(10-25-17)13-6-3-9-24-13/h1-6,9-10H,7-8H2,(H,19,20,23)/t18-/m1/s1
InChIKeyNLPHRPQFXLMATE-GOSISDBHSA-N
MW399.52 g/mol
LogP4.44
Rot. Bonds3

About (3aR)-1-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide

(3aR)-1-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide (PubChem CID 51535561) has the molecular formula C18H13N3O2S3 and a molecular weight of 399.52 g/mol. Its IUPAC name is (3aR)-1-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide.

Molecular Properties

Compound Name(3aR)-1-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
PubChem CID51535561
Molecular FormulaC18H13N3O2S3
Molecular Weight399.52 g/mol
Exact Mass399.02
IUPAC Name(3aR)-1-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
SMILESO=C1CC[C@]2(C(=O)Nc3nc(-c4cccs4)cs3)Sc3ccccc3N12
InChIInChI=1S/C18H13N3O2S3/c22-15-7-8-18(21(15)12-4-1-2-5-14(12)26-18)16(23)20-17-19-11(10-25-17)13-6-3-9-24-13/h1-6,9-10H,7-8H2,(H,19,20,23)/t18-/m1/s1
InChIKeyNLPHRPQFXLMATE-GOSISDBHSA-N
XLogP4.44
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR)-1-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-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 (3aR)-1-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
The IUPAC name of (3aR)-1-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide (CID 51535561) is (3aR)-1-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide.
What is the SMILES notation for (3aR)-1-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
The canonical SMILES for (3aR)-1-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide is O=C1CC[C@]2(C(=O)Nc3nc(-c4cccs4)cs3)Sc3ccccc3N12.
What is the InChIKey of (3aR)-1-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
The InChIKey is NLPHRPQFXLMATE-GOSISDBHSA-N. The full InChI is InChI=1S/C18H13N3O2S3/c22-15-7-8-18(21(15)12-4-1-2-5-14(12)26-18)16(23)20-17-19-11(10-25-17)13-6-3-9-24-13/h1-6,9-10H,7-8H2,(H,19,20,23)/t18-/m1/s1.
What are the key properties of (3aR)-1-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
(3aR)-1-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide has a molecular weight of 399.52 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-1-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide is sourced from PubChem (CID 51535561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).