(3S,3'S,4'R,6'S,8'R,8'aR)-N-(1,3-benzothiazol-2-yl)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-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

C50H42N4O6S — CID 6729101

IUPAC(3S,3'S,4'R,6'S,8'R,8'aR)-N-(1,3-benzothiazol-2-yl)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-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
SMILESO=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H](c3ccc(OCCO)cc3)[C@]3(C(=O)Nc4ccc(C#CC5=CCCCC5)cc43)[C@@H](C(=O)Nc3nc4ccccc4s3)[C@H]12
InChIInChI=1S/C50H42N4O6S/c55-28-29-59-36-25-23-35(24-26-36)45-50(37-30-32(22-27-38(37)51-48(50)58)21-20-31-12-4-1-5-13-31)41(46(56)53-49-52-39-18-10-11-19-40(39)61-49)43-47(57)60-44(34-16-8-3-9-17-34)42(54(43)45)33-14-6-2-7-15-33/h2-3,6-12,14-19,22-27,30,41-45,55H,1,4-5,13,28-29H2,(H,51,58)(H,52,53,56)/t41-,42-,43-,44+,45+,50-/m1/s1
InChIKeyVABZWUABCSARFD-MUHOADMWSA-N
MW826.97 g/mol
LogP8.43
Rot. Bonds8

About (3S,3'S,4'R,6'S,8'R,8'aR)-N-(1,3-benzothiazol-2-yl)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-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-[2-(cyclohexen-1-yl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-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 6729101) has the molecular formula C50H42N4O6S and a molecular weight of 826.97 g/mol. Its IUPAC name is (3S,3'S,4'R,6'S,8'R,8'aR)-N-(1,3-benzothiazol-2-yl)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-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-[2-(cyclohexen-1-yl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-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 CID6729101
Molecular FormulaC50H42N4O6S
Molecular Weight826.97 g/mol
Exact Mass826.28
IUPAC Name(3S,3'S,4'R,6'S,8'R,8'aR)-N-(1,3-benzothiazol-2-yl)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-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
SMILESO=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H](c3ccc(OCCO)cc3)[C@]3(C(=O)Nc4ccc(C#CC5=CCCCC5)cc43)[C@@H](C(=O)Nc3nc4ccccc4s3)[C@H]12
InChIInChI=1S/C50H42N4O6S/c55-28-29-59-36-25-23-35(24-26-36)45-50(37-30-32(22-27-38(37)51-48(50)58)21-20-31-12-4-1-5-13-31)41(46(56)53-49-52-39-18-10-11-19-40(39)61-49)43-47(57)60-44(34-16-8-3-9-17-34)42(54(43)45)33-14-6-2-7-15-33/h2-3,6-12,14-19,22-27,30,41-45,55H,1,4-5,13,28-29H2,(H,51,58)(H,52,53,56)/t41-,42-,43-,44+,45+,50-/m1/s1
InChIKeyVABZWUABCSARFD-MUHOADMWSA-N
XLogP8.43
TPSA130.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.97
LogP ≤ 58.43
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)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-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)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-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-[2-(cyclohexen-1-yl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-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 6729101) is (3S,3'S,4'R,6'S,8'R,8'aR)-N-(1,3-benzothiazol-2-yl)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-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-[2-(cyclohexen-1-yl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-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-[2-(cyclohexen-1-yl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-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(OCCO)cc3)[C@]3(C(=O)Nc4ccc(C#CC5=CCCCC5)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-[2-(cyclohexen-1-yl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-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 VABZWUABCSARFD-MUHOADMWSA-N. The full InChI is InChI=1S/C50H42N4O6S/c55-28-29-59-36-25-23-35(24-26-36)45-50(37-30-32(22-27-38(37)51-48(50)58)21-20-31-12-4-1-5-13-31)41(46(56)53-49-52-39-18-10-11-19-40(39)61-49)43-47(57)60-44(34-16-8-3-9-17-34)42(54(43)45)33-14-6-2-7-15-33/h2-3,6-12,14-19,22-27,30,41-45,55H,1,4-5,13,28-29H2,(H,51,58)(H,52,53,56)/t41-,42-,43-,44+,45+,50-/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-[2-(cyclohexen-1-yl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-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-[2-(cyclohexen-1-yl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-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 826.97 g/mol, XLogP of 8.43, 8 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)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-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 6729101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).