8-N-(1,3-benzothiazol-2-yl)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide

C60H50N6O6S — CID 3545808

About 8-N-(1,3-benzothiazol-2-yl)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide

8-N-(1,3-benzothiazol-2-yl)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide (PubChem CID 3545808) has the molecular formula C60H50N6O6S and a molecular weight of 983.16 g/mol. Its IUPAC name is 8-N-(1,3-benzothiazol-2-yl)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide.

Molecular Properties

• Compound Name: 8-N-(1,3-benzothiazol-2-yl)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide
• PubChem CID: 3545808
• Molecular Formula: C60H50N6O6S
• Molecular Weight: 983.16 g/mol
• Exact Mass: 982.35
• IUPAC Name: 8-N-(1,3-benzothiazol-2-yl)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide
• SMILES: CC(NC(=O)N1C(=O)C2(c3cc(C#CCN(C)Cc4ccccc4)ccc31)C(C(=O)Nc1nc3ccccc3s1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccc(O)cc1)c1ccccc1
• InChI: InChI=1S/C60H50N6O6S/c1-38(41-21-9-4-10-22-41)61-59(71)65-48-34-29-39(20-17-35-64(2)37-40-18-7-3-8-19-40)36-46(48)60(57(65)70)50(55(68)63-58-62-47-27-15-16-28-49(47)73-58)52-56(69)72-53(43-25-13-6-14-26-43)51(42-23-11-5-12-24-42)66(52)54(60)44-30-32-45(67)33-31-44/h3-16,18-19,21-34,36,38,50-54,67H,35,37H2,1-2H3,(H,61,71)(H,62,63,68)
• InChIKey: QJZUFKRHECBFBQ-UHFFFAOYSA-N
• XLogP: 10.26
• TPSA: 144.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	983.16
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-N-(1,3-benzothiazol-2-yl)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide?

The IUPAC name of 8-N-(1,3-benzothiazol-2-yl)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide (CID 3545808) is 8-N-(1,3-benzothiazol-2-yl)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide.

What is the SMILES notation for 8-N-(1,3-benzothiazol-2-yl)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide?

The canonical SMILES for 8-N-(1,3-benzothiazol-2-yl)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide is CC(NC(=O)N1C(=O)C2(c3cc(C#CCN(C)Cc4ccccc4)ccc31)C(C(=O)Nc1nc3ccccc3s1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccc(O)cc1)c1ccccc1.

What is the InChIKey of 8-N-(1,3-benzothiazol-2-yl)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide?

The InChIKey is QJZUFKRHECBFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H50N6O6S/c1-38(41-21-9-4-10-22-41)61-59(71)65-48-34-29-39(20-17-35-64(2)37-40-18-7-3-8-19-40)36-46(48)60(57(65)70)50(55(68)63-58-62-47-27-15-16-28-49(47)73-58)52-56(69)72-53(43-25-13-6-14-26-43)51(42-23-11-5-12-24-42)66(52)54(60)44-30-32-45(67)33-31-44/h3-16,18-19,21-34,36,38,50-54,67H,35,37H2,1-2H3,(H,61,71)(H,62,63,68).

What are the key properties of 8-N-(1,3-benzothiazol-2-yl)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide?

8-N-(1,3-benzothiazol-2-yl)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide has a molecular weight of 983.16 g/mol, XLogP of 10.26, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-N-(1,3-benzothiazol-2-yl)-5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide is sourced from PubChem (CID 3545808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).