8-N-(1,3-benzothiazol-2-yl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide

C49H39N5O6S — CID 3952456

IUPAC8-N-(1,3-benzothiazol-2-yl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide
SMILESCC(NC(=O)N1C(=O)C2(c3ccccc31)C(C(=O)Nc1nc3ccccc3s1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccc(O)cc1)c1ccccc1
InChIInChI=1S/C49H39N5O6S/c1-29(30-15-5-2-6-16-30)50-48(59)53-37-23-13-11-21-35(37)49(46(53)58)39(44(56)52-47-51-36-22-12-14-24-38(36)61-47)41-45(57)60-42(32-19-9-4-10-20-32)40(31-17-7-3-8-18-31)54(41)43(49)33-25-27-34(55)28-26-33/h2-29,39-43,55H,1H3,(H,50,59)(H,51,52,56)
InChIKeyYEVJSFTYXHFKTA-UHFFFAOYSA-N
MW825.95 g/mol
LogP8.78
Rot. Bonds7

About 8-N-(1,3-benzothiazol-2-yl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide

8-N-(1,3-benzothiazol-2-yl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide (PubChem CID 3952456) has the molecular formula C49H39N5O6S and a molecular weight of 825.95 g/mol. Its IUPAC name is 8-N-(1,3-benzothiazol-2-yl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide.

Molecular Properties

Compound Name8-N-(1,3-benzothiazol-2-yl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide
PubChem CID3952456
Molecular FormulaC49H39N5O6S
Molecular Weight825.95 g/mol
Exact Mass825.26
IUPAC Name8-N-(1,3-benzothiazol-2-yl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide
SMILESCC(NC(=O)N1C(=O)C2(c3ccccc31)C(C(=O)Nc1nc3ccccc3s1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccc(O)cc1)c1ccccc1
InChIInChI=1S/C49H39N5O6S/c1-29(30-15-5-2-6-16-30)50-48(59)53-37-23-13-11-21-35(37)49(46(53)58)39(44(56)52-47-51-36-22-12-14-24-38(36)61-47)41-45(57)60-42(32-19-9-4-10-20-32)40(31-17-7-3-8-18-31)54(41)43(49)33-25-27-34(55)28-26-33/h2-29,39-43,55H,1H3,(H,50,59)(H,51,52,56)
InChIKeyYEVJSFTYXHFKTA-UHFFFAOYSA-N
XLogP8.78
TPSA141.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.95
LogP ≤ 58.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 8-N-(1,3-benzothiazol-2-yl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-N-(1,3-benzothiazol-2-yl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide?
The IUPAC name of 8-N-(1,3-benzothiazol-2-yl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide (CID 3952456) is 8-N-(1,3-benzothiazol-2-yl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide.
What is the SMILES notation for 8-N-(1,3-benzothiazol-2-yl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide?
The canonical SMILES for 8-N-(1,3-benzothiazol-2-yl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide is CC(NC(=O)N1C(=O)C2(c3ccccc31)C(C(=O)Nc1nc3ccccc3s1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccc(O)cc1)c1ccccc1.
What is the InChIKey of 8-N-(1,3-benzothiazol-2-yl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide?
The InChIKey is YEVJSFTYXHFKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H39N5O6S/c1-29(30-15-5-2-6-16-30)50-48(59)53-37-23-13-11-21-35(37)49(46(53)58)39(44(56)52-47-51-36-22-12-14-24-38(36)61-47)41-45(57)60-42(32-19-9-4-10-20-32)40(31-17-7-3-8-18-31)54(41)43(49)33-25-27-34(55)28-26-33/h2-29,39-43,55H,1H3,(H,50,59)(H,51,52,56).
What are the key properties of 8-N-(1,3-benzothiazol-2-yl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide?
8-N-(1,3-benzothiazol-2-yl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide has a molecular weight of 825.95 g/mol, XLogP of 8.78, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(1,3-benzothiazol-2-yl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide is sourced from PubChem (CID 3952456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).