N-(1,3-benzothiazol-2-yl)-6'-(4-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide

C49H36N4O6S — CID 4672310

About N-(1,3-benzothiazol-2-yl)-6'-(4-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide

N-(1,3-benzothiazol-2-yl)-6'-(4-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide (PubChem CID 4672310) has the molecular formula C49H36N4O6S and a molecular weight of 808.92 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-6'-(4-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-6'-(4-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide
• PubChem CID: 4672310
• Molecular Formula: C49H36N4O6S
• Molecular Weight: 808.92 g/mol
• Exact Mass: 808.24
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-6'-(4-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide
• SMILES: COc1ccc(C#Cc2ccc3c(c2)C2(C(=O)N3)C(C(=O)Nc3nc4ccccc4s3)C3C(=O)OC(c4ccccc4)C(c4ccccc4)N3C2c2ccc(O)cc2)cc1
• InChI: InChI=1S/C49H36N4O6S/c1-58-35-25-18-29(19-26-35)16-17-30-20-27-37-36(28-30)49(47(57)50-37)40(45(55)52-48-51-38-14-8-9-15-39(38)60-48)42-46(56)59-43(32-12-6-3-7-13-32)41(31-10-4-2-5-11-31)53(42)44(49)33-21-23-34(54)24-22-33/h2-15,18-28,40-44,54H,1H3,(H,50,57)(H,51,52,55)
• InChIKey: GQJMWZRRBCJMEU-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 130.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.92
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-6'-(4-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide?

The IUPAC name of N-(1,3-benzothiazol-2-yl)-6'-(4-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide (CID 4672310) is N-(1,3-benzothiazol-2-yl)-6'-(4-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide.

What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-6'-(4-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide?

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-6'-(4-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide is COc1ccc(C#Cc2ccc3c(c2)C2(C(=O)N3)C(C(=O)Nc3nc4ccccc4s3)C3C(=O)OC(c4ccccc4)C(c4ccccc4)N3C2c2ccc(O)cc2)cc1.

What is the InChIKey of N-(1,3-benzothiazol-2-yl)-6'-(4-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide?

The InChIKey is GQJMWZRRBCJMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H36N4O6S/c1-58-35-25-18-29(19-26-35)16-17-30-20-27-37-36(28-30)49(47(57)50-37)40(45(55)52-48-51-38-14-8-9-15-39(38)60-48)42-46(56)59-43(32-12-6-3-7-13-32)41(31-10-4-2-5-11-31)53(42)44(49)33-21-23-34(54)24-22-33/h2-15,18-28,40-44,54H,1H3,(H,50,57)(H,51,52,55).

What are the key properties of N-(1,3-benzothiazol-2-yl)-6'-(4-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide?

N-(1,3-benzothiazol-2-yl)-6'-(4-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide has a molecular weight of 808.92 g/mol, XLogP of 8.32, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-6'-(4-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide is sourced from PubChem (CID 4672310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).