(2-chloro-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazin-3-yl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone

C23H24ClN3O3S2 — CID 24541448

About (2-chloro-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazin-3-yl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone

(2-chloro-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazin-3-yl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone (PubChem CID 24541448) has the molecular formula C23H24ClN3O3S2 and a molecular weight of 490.05 g/mol. Its IUPAC name is (2-chloro-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazin-3-yl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone.

Molecular Properties

• Compound Name: (2-chloro-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazin-3-yl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
• PubChem CID: 24541448
• Molecular Formula: C23H24ClN3O3S2
• Molecular Weight: 490.05 g/mol
• Exact Mass: 489.09
• IUPAC Name: (2-chloro-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazin-3-yl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
• SMILES: CC1CCN(C(=O)c2cc3c(cc2Cl)N2CCCCCC2=NS3(=O)=O)c2ccccc2S1
• InChI: InChI=1S/C23H24ClN3O3S2/c1-15-10-12-27(18-7-4-5-8-20(18)31-15)23(28)16-13-21-19(14-17(16)24)26-11-6-2-3-9-22(26)25-32(21,29)30/h4-5,7-8,13-15H,2-3,6,9-12H2,1H3
• InChIKey: LLNHYXKYIMWAPA-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 70.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.05
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazin-3-yl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone?

The IUPAC name of (2-chloro-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazin-3-yl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone (CID 24541448) is (2-chloro-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazin-3-yl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone.

What is the SMILES notation for (2-chloro-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazin-3-yl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone?

The canonical SMILES for (2-chloro-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazin-3-yl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone is CC1CCN(C(=O)c2cc3c(cc2Cl)N2CCCCCC2=NS3(=O)=O)c2ccccc2S1.

What is the InChIKey of (2-chloro-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazin-3-yl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone?

The InChIKey is LLNHYXKYIMWAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O3S2/c1-15-10-12-27(18-7-4-5-8-20(18)31-15)23(28)16-13-21-19(14-17(16)24)26-11-6-2-3-9-22(26)25-32(21,29)30/h4-5,7-8,13-15H,2-3,6,9-12H2,1H3.

What are the key properties of (2-chloro-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazin-3-yl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone?

(2-chloro-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazin-3-yl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone has a molecular weight of 490.05 g/mol, XLogP of 5.35, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chloro-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazin-3-yl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone is sourced from PubChem (CID 24541448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).