(3R,3'R,4'S,6'R,8'S,8'aS)-N-(1,3-benzothiazol-2-yl)-6'-[4-(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 6729387

IUPAC(3R,3'R,4'S,6'R,8'S,8'aS)-N-(1,3-benzothiazol-2-yl)-6'-[4-(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
SMILESCOc1ccc(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]2c2ccc(OCCO)cc2)cc1
InChIInChI=1S/C51H40N4O7S/c1-60-36-23-18-31(19-24-36)16-17-32-20-27-39-38(30-32)51(49(59)52-39)42(47(57)54-50-53-40-14-8-9-15-41(40)63-50)44-48(58)62-45(34-12-6-3-7-13-34)43(33-10-4-2-5-11-33)55(44)46(51)35-21-25-37(26-22-35)61-29-28-56/h2-15,18-27,30,42-46,56H,28-29H2,1H3,(H,52,59)(H,53,54,57)/t42-,43-,44-,45+,46+,51-/m0/s1
InChIKeyDATCWVQIKWESPC-ZGRNHRAQSA-N
MW852.97 g/mol
LogP7.99
Rot. Bonds9

About (3R,3'R,4'S,6'R,8'S,8'aS)-N-(1,3-benzothiazol-2-yl)-6'-[4-(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'-[4-(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 6729387) 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'-[4-(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'-[4-(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 CID6729387
Molecular FormulaC51H40N4O7S
Molecular Weight852.97 g/mol
Exact Mass852.26
IUPAC Name(3R,3'R,4'S,6'R,8'S,8'aS)-N-(1,3-benzothiazol-2-yl)-6'-[4-(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
SMILESCOc1ccc(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]2c2ccc(OCCO)cc2)cc1
InChIInChI=1S/C51H40N4O7S/c1-60-36-23-18-31(19-24-36)16-17-32-20-27-39-38(30-32)51(49(59)52-39)42(47(57)54-50-53-40-14-8-9-15-41(40)63-50)44-48(58)62-45(34-12-6-3-7-13-34)43(33-10-4-2-5-11-33)55(44)46(51)35-21-25-37(26-22-35)61-29-28-56/h2-15,18-27,30,42-46,56H,28-29H2,1H3,(H,52,59)(H,53,54,57)/t42-,43-,44-,45+,46+,51-/m0/s1
InChIKeyDATCWVQIKWESPC-ZGRNHRAQSA-N
XLogP7.99
TPSA139.32 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.97
LogP ≤ 57.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3R,3'R,4'S,6'R,8'S,8'aS)-N-(1,3-benzothiazol-2-yl)-6'-[4-(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 with MolForge

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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'-[4-(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'-[4-(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 6729387) is (3R,3'R,4'S,6'R,8'S,8'aS)-N-(1,3-benzothiazol-2-yl)-6'-[4-(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'-[4-(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'-[4-(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]2c2ccc(OCCO)cc2)cc1.
What is the InChIKey of (3R,3'R,4'S,6'R,8'S,8'aS)-N-(1,3-benzothiazol-2-yl)-6'-[4-(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 DATCWVQIKWESPC-ZGRNHRAQSA-N. The full InChI is InChI=1S/C51H40N4O7S/c1-60-36-23-18-31(19-24-36)16-17-32-20-27-39-38(30-32)51(49(59)52-39)42(47(57)54-50-53-40-14-8-9-15-41(40)63-50)44-48(58)62-45(34-12-6-3-7-13-34)43(33-10-4-2-5-11-33)55(44)46(51)35-21-25-37(26-22-35)61-29-28-56/h2-15,18-27,30,42-46,56H,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'-[4-(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'-[4-(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'-[4-(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 6729387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).