2-[2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one

C23H19N5O3S2 — CID 30400458

About 2-[2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 30400458) has the molecular formula C23H19N5O3S2 and a molecular weight of 477.57 g/mol. Its IUPAC name is 2-[2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

• Compound Name: 2-[2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
• PubChem CID: 30400458
• Molecular Formula: C23H19N5O3S2
• Molecular Weight: 477.57 g/mol
• Exact Mass: 477.09
• IUPAC Name: 2-[2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
• SMILES: O=C1c2ccccc2S(=O)(=O)N1CCSc1nnc(-c2cccnc2)n1Cc1ccccc1
• InChI: InChI=1S/C23H19N5O3S2/c29-22-19-10-4-5-11-20(19)33(30,31)28(22)13-14-32-23-26-25-21(18-9-6-12-24-15-18)27(23)16-17-7-2-1-3-8-17/h1-12,15H,13-14,16H2
• InChIKey: OGOVXVOSXVTQRM-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 98.05 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.57
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one?

The IUPAC name of 2-[2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 30400458) is 2-[2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one.

What is the SMILES notation for 2-[2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one?

The canonical SMILES for 2-[2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one is O=C1c2ccccc2S(=O)(=O)N1CCSc1nnc(-c2cccnc2)n1Cc1ccccc1.

What is the InChIKey of 2-[2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one?

The InChIKey is OGOVXVOSXVTQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O3S2/c29-22-19-10-4-5-11-20(19)33(30,31)28(22)13-14-32-23-26-25-21(18-9-6-12-24-15-18)27(23)16-17-7-2-1-3-8-17/h1-12,15H,13-14,16H2.

What are the key properties of 2-[2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one?

2-[2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 477.57 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 30400458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).