(2S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

C18H17N3O3S2 — CID 2093203

IUPAC(2S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc2nc(NC(=O)[C@@H]3CCCN3C(=O)c3cccs3)sc2c1
InChIInChI=1S/C18H17N3O3S2/c1-24-11-6-7-12-15(10-11)26-18(19-12)20-16(22)13-4-2-8-21(13)17(23)14-5-3-9-25-14/h3,5-7,9-10,13H,2,4,8H2,1H3,(H,19,20,22)/t13-/m0/s1
InChIKeyLZWRZKGHRQCOTO-ZDUSSCGKSA-N
MW387.49 g/mol
LogP3.61
Rot. Bonds4

About (2S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

(2S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 2093203) has the molecular formula C18H17N3O3S2 and a molecular weight of 387.49 g/mol. Its IUPAC name is (2S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
PubChem CID2093203
Molecular FormulaC18H17N3O3S2
Molecular Weight387.49 g/mol
Exact Mass387.07
IUPAC Name(2S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc2nc(NC(=O)[C@@H]3CCCN3C(=O)c3cccs3)sc2c1
InChIInChI=1S/C18H17N3O3S2/c1-24-11-6-7-12-15(10-11)26-18(19-12)20-16(22)13-4-2-8-21(13)17(23)14-5-3-9-25-14/h3,5-7,9-10,13H,2,4,8H2,1H3,(H,19,20,22)/t13-/m0/s1
InChIKeyLZWRZKGHRQCOTO-ZDUSSCGKSA-N
XLogP3.61
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-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 (2S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (CID 2093203) is (2S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is COc1ccc2nc(NC(=O)[C@@H]3CCCN3C(=O)c3cccs3)sc2c1.
What is the InChIKey of (2S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is LZWRZKGHRQCOTO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H17N3O3S2/c1-24-11-6-7-12-15(10-11)26-18(19-12)20-16(22)13-4-2-8-21(13)17(23)14-5-3-9-25-14/h3,5-7,9-10,13H,2,4,8H2,1H3,(H,19,20,22)/t13-/m0/s1.
What are the key properties of (2S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
(2S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 387.49 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 2093203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).