N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide

C20H16N6O2S2 — CID 23772457

About N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide (PubChem CID 23772457) has the molecular formula C20H16N6O2S2 and a molecular weight of 436.52 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide.

Molecular Properties

• Compound Name: N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
• PubChem CID: 23772457
• Molecular Formula: C20H16N6O2S2
• Molecular Weight: 436.52 g/mol
• Exact Mass: 436.08
• IUPAC Name: N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
• SMILES: COc1ccc2nc(NC(=O)C(C)Sc3nnc4c(n3)[nH]c3ccccc34)sc2c1
• InChI: InChI=1S/C20H16N6O2S2/c1-10(18(27)24-19-22-14-8-7-11(28-2)9-15(14)30-19)29-20-23-17-16(25-26-20)12-5-3-4-6-13(12)21-17/h3-10H,1-2H3,(H,21,23,26)(H,22,24,27)
• InChIKey: MJVGYHDCKSZDLV-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.52
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide?

The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide (CID 23772457) is N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide.

What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide?

The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide is COc1ccc2nc(NC(=O)C(C)Sc3nnc4c(n3)[nH]c3ccccc34)sc2c1.

What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide?

The InChIKey is MJVGYHDCKSZDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O2S2/c1-10(18(27)24-19-22-14-8-7-11(28-2)9-15(14)30-19)29-20-23-17-16(25-26-20)12-5-3-4-6-13(12)21-17/h3-10H,1-2H3,(H,21,23,26)(H,22,24,27).

What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide?

N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide has a molecular weight of 436.52 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide is sourced from PubChem (CID 23772457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).