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

C42H34N4O6S — CID 6729739

IUPAC(3S,3'S,4'R,6'S,8'R,8'aR)-N-(1,3-benzothiazol-2-yl)-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)Nc4ccccc43)[C@@H](C(=O)Nc3nc4ccccc4s3)[C@H]12
InChIInChI=1S/C42H34N4O6S/c47-23-24-51-28-21-19-27(20-22-28)37-42(29-15-7-8-16-30(29)43-40(42)50)33(38(48)45-41-44-31-17-9-10-18-32(31)53-41)35-39(49)52-36(26-13-5-2-6-14-26)34(46(35)37)25-11-3-1-4-12-25/h1-22,33-37,47H,23-24H2,(H,43,50)(H,44,45,48)/t33-,34-,35-,36+,37+,42-/m1/s1
InChIKeyKHNZCQNRAQMZSI-GRIBLKTHSA-N
MW722.82 g/mol
LogP6.58
Rot. Bonds8

About (3S,3'S,4'R,6'S,8'R,8'aR)-N-(1,3-benzothiazol-2-yl)-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)-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 6729739) has the molecular formula C42H34N4O6S and a molecular weight of 722.82 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-(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)-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 CID6729739
Molecular FormulaC42H34N4O6S
Molecular Weight722.82 g/mol
Exact Mass722.22
IUPAC Name(3S,3'S,4'R,6'S,8'R,8'aR)-N-(1,3-benzothiazol-2-yl)-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)Nc4ccccc43)[C@@H](C(=O)Nc3nc4ccccc4s3)[C@H]12
InChIInChI=1S/C42H34N4O6S/c47-23-24-51-28-21-19-27(20-22-28)37-42(29-15-7-8-16-30(29)43-40(42)50)33(38(48)45-41-44-31-17-9-10-18-32(31)53-41)35-39(49)52-36(26-13-5-2-6-14-26)34(46(35)37)25-11-3-1-4-12-25/h1-22,33-37,47H,23-24H2,(H,43,50)(H,44,45,48)/t33-,34-,35-,36+,37+,42-/m1/s1
InChIKeyKHNZCQNRAQMZSI-GRIBLKTHSA-N
XLogP6.58
TPSA130.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.82
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3S,3'S,4'R,6'S,8'R,8'aR)-N-(1,3-benzothiazol-2-yl)-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)-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)-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 6729739) is (3S,3'S,4'R,6'S,8'R,8'aR)-N-(1,3-benzothiazol-2-yl)-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)-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)-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)Nc4ccccc43)[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)-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 KHNZCQNRAQMZSI-GRIBLKTHSA-N. The full InChI is InChI=1S/C42H34N4O6S/c47-23-24-51-28-21-19-27(20-22-28)37-42(29-15-7-8-16-30(29)43-40(42)50)33(38(48)45-41-44-31-17-9-10-18-32(31)53-41)35-39(49)52-36(26-13-5-2-6-14-26)34(46(35)37)25-11-3-1-4-12-25/h1-22,33-37,47H,23-24H2,(H,43,50)(H,44,45,48)/t33-,34-,35-,36+,37+,42-/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-(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)-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 722.82 g/mol, XLogP of 6.58, 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)-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 6729739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).