(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C24H24N4O3S2 — CID 55934915

About (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 55934915) has the molecular formula C24H24N4O3S2 and a molecular weight of 480.62 g/mol. Its IUPAC name is (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 55934915
• Molecular Formula: C24H24N4O3S2
• Molecular Weight: 480.62 g/mol
• Exact Mass: 480.13
• IUPAC Name: (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1nc(-c2ccc(CCNC(=O)[C@@H]3CCCN3C3=NS(=O)(=O)c4ccccc43)cc2)cs1
• InChI: InChI=1S/C24H24N4O3S2/c1-16-26-20(15-32-16)18-10-8-17(9-11-18)12-13-25-24(29)21-6-4-14-28(21)23-19-5-2-3-7-22(19)33(30,31)27-23/h2-3,5,7-11,15,21H,4,6,12-14H2,1H3,(H,25,29)/t21-/m0/s1
• InChIKey: SUARJQBYSKCUKY-NRFANRHFSA-N
• XLogP: 3.39
• TPSA: 91.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.62
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 55934915) is (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1nc(-c2ccc(CCNC(=O)[C@@H]3CCCN3C3=NS(=O)(=O)c4ccccc43)cc2)cs1.

What is the InChIKey of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is SUARJQBYSKCUKY-NRFANRHFSA-N. The full InChI is InChI=1S/C24H24N4O3S2/c1-16-26-20(15-32-16)18-10-8-17(9-11-18)12-13-25-24(29)21-6-4-14-28(21)23-19-5-2-3-7-22(19)33(30,31)27-23/h2-3,5,7-11,15,21H,4,6,12-14H2,1H3,(H,25,29)/t21-/m0/s1.

What are the key properties of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 480.62 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 55934915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).