(3S,3'S,4'R,6'S,8'R,8'aR)-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 6729299

IUPAC(3S,3'S,4'R,6'S,8'R,8'aR)-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
SMILESCOc1ccc(C#Cc2ccc3c(c2)[C@]2(C(=O)N3)[C@H](c3ccc(O)cc3)N3[C@H](c4ccccc4)[C@H](c4ccccc4)OC(=O)[C@H]3[C@@H]2C(=O)Nc2nc3ccccc3s2)cc1
InChIInChI=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)/t40-,41-,42-,43+,44+,49-/m1/s1
InChIKeyGQJMWZRRBCJMEU-VBDDDCDZSA-N
MW808.92 g/mol
LogP8.32
Rot. Bonds6

About (3S,3'S,4'R,6'S,8'R,8'aR)-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

(3S,3'S,4'R,6'S,8'R,8'aR)-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 6729299) has the molecular formula C49H36N4O6S and a molecular weight of 808.92 g/mol. Its IUPAC name is (3S,3'S,4'R,6'S,8'R,8'aR)-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(3S,3'S,4'R,6'S,8'R,8'aR)-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 CID6729299
Molecular FormulaC49H36N4O6S
Molecular Weight808.92 g/mol
Exact Mass808.24
IUPAC Name(3S,3'S,4'R,6'S,8'R,8'aR)-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
SMILESCOc1ccc(C#Cc2ccc3c(c2)[C@]2(C(=O)N3)[C@H](c3ccc(O)cc3)N3[C@H](c4ccccc4)[C@H](c4ccccc4)OC(=O)[C@H]3[C@@H]2C(=O)Nc2nc3ccccc3s2)cc1
InChIInChI=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)/t40-,41-,42-,43+,44+,49-/m1/s1
InChIKeyGQJMWZRRBCJMEU-VBDDDCDZSA-N
XLogP8.32
TPSA130.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.92
LogP ≤ 58.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3S,3'S,4'R,6'S,8'R,8'aR)-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 with MolForge

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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)-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 (3S,3'S,4'R,6'S,8'R,8'aR)-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 6729299) is (3S,3'S,4'R,6'S,8'R,8'aR)-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 (3S,3'S,4'R,6'S,8'R,8'aR)-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 (3S,3'S,4'R,6'S,8'R,8'aR)-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)[C@]2(C(=O)N3)[C@H](c3ccc(O)cc3)N3[C@H](c4ccccc4)[C@H](c4ccccc4)OC(=O)[C@H]3[C@@H]2C(=O)Nc2nc3ccccc3s2)cc1.
What is the InChIKey of (3S,3'S,4'R,6'S,8'R,8'aR)-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-VBDDDCDZSA-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)/t40-,41-,42-,43+,44+,49-/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)-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?
(3S,3'S,4'R,6'S,8'R,8'aR)-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 (3S,3'S,4'R,6'S,8'R,8'aR)-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 6729299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).