(3S)-1-(3-methoxyphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide

C20H19N3O5S2 — CID 40932407

About (3S)-1-(3-methoxyphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide

(3S)-1-(3-methoxyphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 40932407) has the molecular formula C20H19N3O5S2 and a molecular weight of 445.52 g/mol. Its IUPAC name is (3S)-1-(3-methoxyphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-(3-methoxyphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 40932407
• Molecular Formula: C20H19N3O5S2
• Molecular Weight: 445.52 g/mol
• Exact Mass: 445.08
• IUPAC Name: (3S)-1-(3-methoxyphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
• SMILES: COc1cccc(N2C[C@@H](C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)CC2=O)c1
• InChI: InChI=1S/C20H19N3O5S2/c1-28-14-5-3-4-13(9-14)23-11-12(8-18(23)24)19(25)22-20-21-16-7-6-15(30(2,26)27)10-17(16)29-20/h3-7,9-10,12H,8,11H2,1-2H3,(H,21,22,25)/t12-/m0/s1
• InChIKey: IWSBBZGIVWSLDJ-LBPRGKRZSA-N
• XLogP: 2.70
• TPSA: 105.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.52
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-methoxyphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of (3S)-1-(3-methoxyphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide (CID 40932407) is (3S)-1-(3-methoxyphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-1-(3-methoxyphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-1-(3-methoxyphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide is COc1cccc(N2C[C@@H](C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)CC2=O)c1.

What is the InChIKey of (3S)-1-(3-methoxyphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?

The InChIKey is IWSBBZGIVWSLDJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H19N3O5S2/c1-28-14-5-3-4-13(9-14)23-11-12(8-18(23)24)19(25)22-20-21-16-7-6-15(30(2,26)27)10-17(16)29-20/h3-7,9-10,12H,8,11H2,1-2H3,(H,21,22,25)/t12-/m0/s1.

What are the key properties of (3S)-1-(3-methoxyphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?

(3S)-1-(3-methoxyphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-(3-methoxyphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 40932407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).