N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

C23H25N3O4S3 — CID 3505402

About N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 3505402) has the molecular formula C23H25N3O4S3 and a molecular weight of 503.67 g/mol. Its IUPAC name is N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
• PubChem CID: 3505402
• Molecular Formula: C23H25N3O4S3
• Molecular Weight: 503.67 g/mol
• Exact Mass: 503.10
• IUPAC Name: N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
• SMILES: O=C(Nc1ccc2nc(SCCC3OCCCO3)sc2c1)C1CCCN1C(=O)c1cccs1
• InChI: InChI=1S/C23H25N3O4S3/c27-21(17-4-1-9-26(17)22(28)18-5-2-12-31-18)24-15-6-7-16-19(14-15)33-23(25-16)32-13-8-20-29-10-3-11-30-20/h2,5-7,12,14,17,20H,1,3-4,8-11,13H2,(H,24,27)
• InChIKey: SDTZCJPVIDZOSG-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.67
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?

The IUPAC name of N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (CID 3505402) is N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?

The canonical SMILES for N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is O=C(Nc1ccc2nc(SCCC3OCCCO3)sc2c1)C1CCCN1C(=O)c1cccs1.

What is the InChIKey of N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?

The InChIKey is SDTZCJPVIDZOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S3/c27-21(17-4-1-9-26(17)22(28)18-5-2-12-31-18)24-15-6-7-16-19(14-15)33-23(25-16)32-13-8-20-29-10-3-11-30-20/h2,5-7,12,14,17,20H,1,3-4,8-11,13H2,(H,24,27).

What are the key properties of N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?

N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 503.67 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 3505402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).