N-[4-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide

C27H22N6O4S2 — CID 3231889

About N-[4-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide

N-[4-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide (PubChem CID 3231889) has the molecular formula C27H22N6O4S2 and a molecular weight of 558.65 g/mol. Its IUPAC name is N-[4-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
• PubChem CID: 3231889
• Molecular Formula: C27H22N6O4S2
• Molecular Weight: 558.65 g/mol
• Exact Mass: 558.11
• IUPAC Name: N-[4-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
• SMILES: Cc1sc(NC(=O)Cn2nnc3ccccc3c2=O)nc1-c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C27H22N6O4S2/c1-17-25(19-11-12-23-18(15-19)13-14-33(23)39(36,37)20-7-3-2-4-8-20)29-27(38-17)28-24(34)16-32-26(35)21-9-5-6-10-22(21)30-31-32/h2-12,15H,13-14,16H2,1H3,(H,28,29,34)
• InChIKey: LTODEOLUOSGDPX-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 127.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.65
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide?

The IUPAC name of N-[4-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide (CID 3231889) is N-[4-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide.

What is the SMILES notation for N-[4-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide?

The canonical SMILES for N-[4-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide is Cc1sc(NC(=O)Cn2nnc3ccccc3c2=O)nc1-c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1.

What is the InChIKey of N-[4-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide?

The InChIKey is LTODEOLUOSGDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O4S2/c1-17-25(19-11-12-23-18(15-19)13-14-33(23)39(36,37)20-7-3-2-4-8-20)29-27(38-17)28-24(34)16-32-26(35)21-9-5-6-10-22(21)30-31-32/h2-12,15H,13-14,16H2,1H3,(H,28,29,34).

What are the key properties of N-[4-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide?

N-[4-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide has a molecular weight of 558.65 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide is sourced from PubChem (CID 3231889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).