(8'Z)-4'-(4-methoxyphenyl)-8'-[(4-methoxyphenyl)methylidene]-1,3,5',7'-tetraphenyl-2-sulfanylidenespiro[1,3-diazinane-5,6'-5,7-dihydro-3H-quinazoline]-2',4,6-trione

C50H38N4O5S — CID 11549589

IUPAC(8'Z)-4'-(4-methoxyphenyl)-8'-[(4-methoxyphenyl)methylidene]-1,3,5',7'-tetraphenyl-2-sulfanylidenespiro[1,3-diazinane-5,6'-5,7-dihydro-3H-quinazoline]-2',4,6-trione
SMILESCOc1ccc(/C=C2\c3nc(=O)[nH]c(-c4ccc(OC)cc4)c3C(c3ccccc3)C3(C(=O)N(c4ccccc4)C(=S)N(c4ccccc4)C3=O)C2c2ccccc2)cc1
InChIInChI=1S/C50H38N4O5S/c1-58-38-27-23-32(24-28-38)31-40-42(33-15-7-3-8-16-33)50(46(55)53(36-19-11-5-12-20-36)49(60)54(47(50)56)37-21-13-6-14-22-37)43(34-17-9-4-10-18-34)41-44(51-48(57)52-45(40)41)35-25-29-39(59-2)30-26-35/h3-31,42-43H,1-2H3,(H,51,52,57)/b40-31-
InChIKeyIWIWPRVDXANDHL-JLQWMSMUSA-N
MW806.94 g/mol
LogP9.28
Rot. Bonds8

About (8'Z)-4'-(4-methoxyphenyl)-8'-[(4-methoxyphenyl)methylidene]-1,3,5',7'-tetraphenyl-2-sulfanylidenespiro[1,3-diazinane-5,6'-5,7-dihydro-3H-quinazoline]-2',4,6-trione

(8'Z)-4'-(4-methoxyphenyl)-8'-[(4-methoxyphenyl)methylidene]-1,3,5',7'-tetraphenyl-2-sulfanylidenespiro[1,3-diazinane-5,6'-5,7-dihydro-3H-quinazoline]-2',4,6-trione (PubChem CID 11549589) has the molecular formula C50H38N4O5S and a molecular weight of 806.94 g/mol. Its IUPAC name is (8'Z)-4'-(4-methoxyphenyl)-8'-[(4-methoxyphenyl)methylidene]-1,3,5',7'-tetraphenyl-2-sulfanylidenespiro[1,3-diazinane-5,6'-5,7-dihydro-3H-quinazoline]-2',4,6-trione.

Molecular Properties

Compound Name(8'Z)-4'-(4-methoxyphenyl)-8'-[(4-methoxyphenyl)methylidene]-1,3,5',7'-tetraphenyl-2-sulfanylidenespiro[1,3-diazinane-5,6'-5,7-dihydro-3H-quinazoline]-2',4,6-trione
PubChem CID11549589
Molecular FormulaC50H38N4O5S
Molecular Weight806.94 g/mol
Exact Mass806.26
IUPAC Name(8'Z)-4'-(4-methoxyphenyl)-8'-[(4-methoxyphenyl)methylidene]-1,3,5',7'-tetraphenyl-2-sulfanylidenespiro[1,3-diazinane-5,6'-5,7-dihydro-3H-quinazoline]-2',4,6-trione
SMILESCOc1ccc(/C=C2\c3nc(=O)[nH]c(-c4ccc(OC)cc4)c3C(c3ccccc3)C3(C(=O)N(c4ccccc4)C(=S)N(c4ccccc4)C3=O)C2c2ccccc2)cc1
InChIInChI=1S/C50H38N4O5S/c1-58-38-27-23-32(24-28-38)31-40-42(33-15-7-3-8-16-33)50(46(55)53(36-19-11-5-12-20-36)49(60)54(47(50)56)37-21-13-6-14-22-37)43(34-17-9-4-10-18-34)41-44(51-48(57)52-45(40)41)35-25-29-39(59-2)30-26-35/h3-31,42-43H,1-2H3,(H,51,52,57)/b40-31-
InChIKeyIWIWPRVDXANDHL-JLQWMSMUSA-N
XLogP9.28
TPSA104.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.94
LogP ≤ 59.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (8'Z)-4'-(4-methoxyphenyl)-8'-[(4-methoxyphenyl)methylidene]-1,3,5',7'-tetraphenyl-2-sulfanylidenespiro[1,3-diazinane-5,6'-5,7-dihydro-3H-quinazoline]-2',4,6-trione with MolForge

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Related Compounds

6-(4-methoxyphenyl)-4-phenyl-1H-pyrrolo[3,4-d]pyrimidine-2,5,7-trione
CID 132542480
(5E)-5-[(4-methoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 2054849
(7'Z)-3',4',6'-tris(4-chlorophenyl)-7'-[(4-chlorophenyl)methylidene]-1,3-diphenyl-2-sulfanylidenespiro[1,3-diazinane-5,5'-3,3a,4,6-tetrahydro-2H-indazole]-4,6-dione
CID 11622037
(3Z)-3-benzylidene-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 10640985
5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50855289
(5Z)-5-[(4-methoxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6068845
(3'E,4R,5R)-3,4-bis(4-methoxyphenyl)-3'-[(4-methoxyphenyl)methylidene]-1-phenylspiro[4H-pyrazole-5,1'-indene]-2'-one
CID 139236882
(2Z)-2-[(4-methoxyphenyl)methylidene]-3-phenylcyclohexan-1-one
CID 68642813
5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 3834523
(5Z)-5-[(4-methoxyphenyl)methylidene]-3-phenyl-2-selenomorpholin-4-ylimidazol-4-one
CID 11224062
5-benzylidene-3-(4-fluorophenyl)-2-(4-methoxyphenyl)imidazol-4-one
CID 71950639
3-benzylidene-2-(4-methoxyphenyl)isoindol-1-one
CID 3569909

Frequently Asked Questions

What is the IUPAC name of (8'Z)-4'-(4-methoxyphenyl)-8'-[(4-methoxyphenyl)methylidene]-1,3,5',7'-tetraphenyl-2-sulfanylidenespiro[1,3-diazinane-5,6'-5,7-dihydro-3H-quinazoline]-2',4,6-trione?
The IUPAC name of (8'Z)-4'-(4-methoxyphenyl)-8'-[(4-methoxyphenyl)methylidene]-1,3,5',7'-tetraphenyl-2-sulfanylidenespiro[1,3-diazinane-5,6'-5,7-dihydro-3H-quinazoline]-2',4,6-trione (CID 11549589) is (8'Z)-4'-(4-methoxyphenyl)-8'-[(4-methoxyphenyl)methylidene]-1,3,5',7'-tetraphenyl-2-sulfanylidenespiro[1,3-diazinane-5,6'-5,7-dihydro-3H-quinazoline]-2',4,6-trione.
What is the SMILES notation for (8'Z)-4'-(4-methoxyphenyl)-8'-[(4-methoxyphenyl)methylidene]-1,3,5',7'-tetraphenyl-2-sulfanylidenespiro[1,3-diazinane-5,6'-5,7-dihydro-3H-quinazoline]-2',4,6-trione?
The canonical SMILES for (8'Z)-4'-(4-methoxyphenyl)-8'-[(4-methoxyphenyl)methylidene]-1,3,5',7'-tetraphenyl-2-sulfanylidenespiro[1,3-diazinane-5,6'-5,7-dihydro-3H-quinazoline]-2',4,6-trione is COc1ccc(/C=C2\c3nc(=O)[nH]c(-c4ccc(OC)cc4)c3C(c3ccccc3)C3(C(=O)N(c4ccccc4)C(=S)N(c4ccccc4)C3=O)C2c2ccccc2)cc1.
What is the InChIKey of (8'Z)-4'-(4-methoxyphenyl)-8'-[(4-methoxyphenyl)methylidene]-1,3,5',7'-tetraphenyl-2-sulfanylidenespiro[1,3-diazinane-5,6'-5,7-dihydro-3H-quinazoline]-2',4,6-trione?
The InChIKey is IWIWPRVDXANDHL-JLQWMSMUSA-N. The full InChI is InChI=1S/C50H38N4O5S/c1-58-38-27-23-32(24-28-38)31-40-42(33-15-7-3-8-16-33)50(46(55)53(36-19-11-5-12-20-36)49(60)54(47(50)56)37-21-13-6-14-22-37)43(34-17-9-4-10-18-34)41-44(51-48(57)52-45(40)41)35-25-29-39(59-2)30-26-35/h3-31,42-43H,1-2H3,(H,51,52,57)/b40-31-.
What are the key properties of (8'Z)-4'-(4-methoxyphenyl)-8'-[(4-methoxyphenyl)methylidene]-1,3,5',7'-tetraphenyl-2-sulfanylidenespiro[1,3-diazinane-5,6'-5,7-dihydro-3H-quinazoline]-2',4,6-trione?
(8'Z)-4'-(4-methoxyphenyl)-8'-[(4-methoxyphenyl)methylidene]-1,3,5',7'-tetraphenyl-2-sulfanylidenespiro[1,3-diazinane-5,6'-5,7-dihydro-3H-quinazoline]-2',4,6-trione has a molecular weight of 806.94 g/mol, XLogP of 9.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8'Z)-4'-(4-methoxyphenyl)-8'-[(4-methoxyphenyl)methylidene]-1,3,5',7'-tetraphenyl-2-sulfanylidenespiro[1,3-diazinane-5,6'-5,7-dihydro-3H-quinazoline]-2',4,6-trione is sourced from PubChem (CID 11549589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).