(3R,3'R,4'S,6'R,8'S,8'aS)-N-(1,3-benzothiazol-2-yl)-6'-[2-(2-hydroxyethoxy)phenyl]-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

C51H40N4O7S — CID 6729563

About (3R,3'R,4'S,6'R,8'S,8'aS)-N-(1,3-benzothiazol-2-yl)-6'-[2-(2-hydroxyethoxy)phenyl]-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

(3R,3'R,4'S,6'R,8'S,8'aS)-N-(1,3-benzothiazol-2-yl)-6'-[2-(2-hydroxyethoxy)phenyl]-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 6729563) has the molecular formula C51H40N4O7S and a molecular weight of 852.97 g/mol. Its IUPAC name is (3R,3'R,4'S,6'R,8'S,8'aS)-N-(1,3-benzothiazol-2-yl)-6'-[2-(2-hydroxyethoxy)phenyl]-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: (3R,3'R,4'S,6'R,8'S,8'aS)-N-(1,3-benzothiazol-2-yl)-6'-[2-(2-hydroxyethoxy)phenyl]-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: 6729563
• Molecular Formula: C51H40N4O7S
• Molecular Weight: 852.97 g/mol
• Exact Mass: 852.26
• IUPAC Name: (3R,3'R,4'S,6'R,8'S,8'aS)-N-(1,3-benzothiazol-2-yl)-6'-[2-(2-hydroxyethoxy)phenyl]-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)[C@]2(C(=O)N3)[C@H](C(=O)Nc3nc4ccccc4s3)[C@H]3C(=O)O[C@H](c4ccccc4)[C@H](c4ccccc4)N3[C@@H]2c2ccccc2OCCO)cc1
• InChI: InChI=1S/C51H40N4O7S/c1-60-35-25-22-31(23-26-35)20-21-32-24-27-38-37(30-32)51(49(59)52-38)42(47(57)54-50-53-39-17-9-11-19-41(39)63-50)44-48(58)62-45(34-14-6-3-7-15-34)43(33-12-4-2-5-13-33)55(44)46(51)36-16-8-10-18-40(36)61-29-28-56/h2-19,22-27,30,42-46,56H,28-29H2,1H3,(H,52,59)(H,53,54,57)/t42-,43-,44-,45+,46+,51-/m0/s1
• InChIKey: REOUKVBJVAHKGD-ZGRNHRAQSA-N
• XLogP: 7.99
• TPSA: 139.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.97
LogP ≤ 5	7.99
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 (3R,3'R,4'S,6'R,8'S,8'aS)-N-(1,3-benzothiazol-2-yl)-6'-[2-(2-hydroxyethoxy)phenyl]-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 (3R,3'R,4'S,6'R,8'S,8'aS)-N-(1,3-benzothiazol-2-yl)-6'-[2-(2-hydroxyethoxy)phenyl]-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 6729563) is (3R,3'R,4'S,6'R,8'S,8'aS)-N-(1,3-benzothiazol-2-yl)-6'-[2-(2-hydroxyethoxy)phenyl]-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 (3R,3'R,4'S,6'R,8'S,8'aS)-N-(1,3-benzothiazol-2-yl)-6'-[2-(2-hydroxyethoxy)phenyl]-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 (3R,3'R,4'S,6'R,8'S,8'aS)-N-(1,3-benzothiazol-2-yl)-6'-[2-(2-hydroxyethoxy)phenyl]-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)[C@]2(C(=O)N3)[C@H](C(=O)Nc3nc4ccccc4s3)[C@H]3C(=O)O[C@H](c4ccccc4)[C@H](c4ccccc4)N3[C@@H]2c2ccccc2OCCO)cc1.

What is the InChIKey of (3R,3'R,4'S,6'R,8'S,8'aS)-N-(1,3-benzothiazol-2-yl)-6'-[2-(2-hydroxyethoxy)phenyl]-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 REOUKVBJVAHKGD-ZGRNHRAQSA-N. The full InChI is InChI=1S/C51H40N4O7S/c1-60-35-25-22-31(23-26-35)20-21-32-24-27-38-37(30-32)51(49(59)52-38)42(47(57)54-50-53-39-17-9-11-19-41(39)63-50)44-48(58)62-45(34-14-6-3-7-15-34)43(33-12-4-2-5-13-33)55(44)46(51)36-16-8-10-18-40(36)61-29-28-56/h2-19,22-27,30,42-46,56H,28-29H2,1H3,(H,52,59)(H,53,54,57)/t42-,43-,44-,45+,46+,51-/m0/s1.

What are the key properties of (3R,3'R,4'S,6'R,8'S,8'aS)-N-(1,3-benzothiazol-2-yl)-6'-[2-(2-hydroxyethoxy)phenyl]-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?

(3R,3'R,4'S,6'R,8'S,8'aS)-N-(1,3-benzothiazol-2-yl)-6'-[2-(2-hydroxyethoxy)phenyl]-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 852.97 g/mol, XLogP of 7.99, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3'R,4'S,6'R,8'S,8'aS)-N-(1,3-benzothiazol-2-yl)-6'-[2-(2-hydroxyethoxy)phenyl]-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 6729563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).