(3R,3'R,4'S,6'R,8'S,8'aS)-N-(1,3-benzothiazol-2-yl)-5-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-(4-hydroxyphenyl)-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

C49H35N7O5S — CID 6729728

About (3R,3'R,4'S,6'R,8'S,8'aS)-N-(1,3-benzothiazol-2-yl)-5-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-(4-hydroxyphenyl)-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)-5-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-(4-hydroxyphenyl)-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 6729728) has the molecular formula C49H35N7O5S and a molecular weight of 833.93 g/mol. Its IUPAC name is (3R,3'R,4'S,6'R,8'S,8'aS)-N-(1,3-benzothiazol-2-yl)-5-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-(4-hydroxyphenyl)-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)-5-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-(4-hydroxyphenyl)-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: 6729728
• Molecular Formula: C49H35N7O5S
• Molecular Weight: 833.93 g/mol
• Exact Mass: 833.24
• IUPAC Name: (3R,3'R,4'S,6'R,8'S,8'aS)-N-(1,3-benzothiazol-2-yl)-5-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-(4-hydroxyphenyl)-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: O=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)Nc1nc3ccccc3s1)[C@]1(C(=O)Nc3ccc(C#CCn4nnc5ccccc54)cc31)[C@H]2c1ccc(O)cc1
• InChI: InChI=1S/C49H35N7O5S/c57-33-24-22-32(23-25-33)44-49(34-28-29(21-26-35(34)50-47(49)60)12-11-27-55-38-19-9-7-17-36(38)53-54-55)40(45(58)52-48-51-37-18-8-10-20-39(37)62-48)42-46(59)61-43(31-15-5-2-6-16-31)41(56(42)44)30-13-3-1-4-14-30/h1-10,13-26,28,40-44,57H,27H2,(H,50,60)(H,51,52,58)/t40-,41-,42-,43+,44+,49-/m0/s1
• InChIKey: BRCYWTGRYNPALK-VVOZKHNKSA-N
• XLogP: 7.71
• TPSA: 151.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.93
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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)-5-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-(4-hydroxyphenyl)-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)-5-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-(4-hydroxyphenyl)-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 6729728) is (3R,3'R,4'S,6'R,8'S,8'aS)-N-(1,3-benzothiazol-2-yl)-5-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-(4-hydroxyphenyl)-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)-5-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-(4-hydroxyphenyl)-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)-5-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-(4-hydroxyphenyl)-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 O=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)Nc1nc3ccccc3s1)[C@]1(C(=O)Nc3ccc(C#CCn4nnc5ccccc54)cc31)[C@H]2c1ccc(O)cc1.

What is the InChIKey of (3R,3'R,4'S,6'R,8'S,8'aS)-N-(1,3-benzothiazol-2-yl)-5-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-(4-hydroxyphenyl)-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 BRCYWTGRYNPALK-VVOZKHNKSA-N. The full InChI is InChI=1S/C49H35N7O5S/c57-33-24-22-32(23-25-33)44-49(34-28-29(21-26-35(34)50-47(49)60)12-11-27-55-38-19-9-7-17-36(38)53-54-55)40(45(58)52-48-51-37-18-8-10-20-39(37)62-48)42-46(59)61-43(31-15-5-2-6-16-31)41(56(42)44)30-13-3-1-4-14-30/h1-10,13-26,28,40-44,57H,27H2,(H,50,60)(H,51,52,58)/t40-,41-,42-,43+,44+,49-/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)-5-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-(4-hydroxyphenyl)-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)-5-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-(4-hydroxyphenyl)-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 833.93 g/mol, XLogP of 7.71, 6 rotatable bonds, 3 hydrogen bond donors, and 11 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)-5-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-(4-hydroxyphenyl)-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 6729728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).