(3S,3'S,4'R,6'S,8'R,8'aR)-N-(1,3-benzothiazol-2-yl)-5-(4-hydroxybut-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

C44H34N4O6S — CID 6729321

About (3S,3'S,4'R,6'S,8'R,8'aR)-N-(1,3-benzothiazol-2-yl)-5-(4-hydroxybut-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

(3S,3'S,4'R,6'S,8'R,8'aR)-N-(1,3-benzothiazol-2-yl)-5-(4-hydroxybut-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 6729321) has the molecular formula C44H34N4O6S and a molecular weight of 746.85 g/mol. Its IUPAC name is (3S,3'S,4'R,6'S,8'R,8'aR)-N-(1,3-benzothiazol-2-yl)-5-(4-hydroxybut-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: (3S,3'S,4'R,6'S,8'R,8'aR)-N-(1,3-benzothiazol-2-yl)-5-(4-hydroxybut-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: 6729321
• Molecular Formula: C44H34N4O6S
• Molecular Weight: 746.85 g/mol
• Exact Mass: 746.22
• IUPAC Name: (3S,3'S,4'R,6'S,8'R,8'aR)-N-(1,3-benzothiazol-2-yl)-5-(4-hydroxybut-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](c3ccc(O)cc3)[C@]3(C(=O)Nc4ccc(C#CCCO)cc43)[C@@H](C(=O)Nc3nc4ccccc4s3)[C@H]12
• InChI: InChI=1S/C44H34N4O6S/c49-24-10-9-11-26-18-23-32-31(25-26)44(42(53)45-32)35(40(51)47-43-46-33-16-7-8-17-34(33)55-43)37-41(52)54-38(28-14-5-2-6-15-28)36(27-12-3-1-4-13-27)48(37)39(44)29-19-21-30(50)22-20-29/h1-8,12-23,25,35-39,49-50H,10,24H2,(H,45,53)(H,46,47,51)/t35-,36-,37-,38+,39+,44-/m1/s1
• InChIKey: HMLFIOVKDZJREJ-DRVGFJBOSA-N
• XLogP: 6.65
• TPSA: 141.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.85
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	4
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 (3S,3'S,4'R,6'S,8'R,8'aR)-N-(1,3-benzothiazol-2-yl)-5-(4-hydroxybut-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 (3S,3'S,4'R,6'S,8'R,8'aR)-N-(1,3-benzothiazol-2-yl)-5-(4-hydroxybut-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 6729321) is (3S,3'S,4'R,6'S,8'R,8'aR)-N-(1,3-benzothiazol-2-yl)-5-(4-hydroxybut-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 (3S,3'S,4'R,6'S,8'R,8'aR)-N-(1,3-benzothiazol-2-yl)-5-(4-hydroxybut-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 (3S,3'S,4'R,6'S,8'R,8'aR)-N-(1,3-benzothiazol-2-yl)-5-(4-hydroxybut-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](c3ccc(O)cc3)[C@]3(C(=O)Nc4ccc(C#CCCO)cc43)[C@@H](C(=O)Nc3nc4ccccc4s3)[C@H]12.

What is the InChIKey of (3S,3'S,4'R,6'S,8'R,8'aR)-N-(1,3-benzothiazol-2-yl)-5-(4-hydroxybut-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 HMLFIOVKDZJREJ-DRVGFJBOSA-N. The full InChI is InChI=1S/C44H34N4O6S/c49-24-10-9-11-26-18-23-32-31(25-26)44(42(53)45-32)35(40(51)47-43-46-33-16-7-8-17-34(33)55-43)37-41(52)54-38(28-14-5-2-6-15-28)36(27-12-3-1-4-13-27)48(37)39(44)29-19-21-30(50)22-20-29/h1-8,12-23,25,35-39,49-50H,10,24H2,(H,45,53)(H,46,47,51)/t35-,36-,37-,38+,39+,44-/m1/s1.

What are the key properties of (3S,3'S,4'R,6'S,8'R,8'aR)-N-(1,3-benzothiazol-2-yl)-5-(4-hydroxybut-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?

(3S,3'S,4'R,6'S,8'R,8'aR)-N-(1,3-benzothiazol-2-yl)-5-(4-hydroxybut-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 746.85 g/mol, XLogP of 6.65, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3'S,4'R,6'S,8'R,8'aR)-N-(1,3-benzothiazol-2-yl)-5-(4-hydroxybut-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 6729321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).