5-[[4-(1,3-dihydroisoindol-2-yl)-2-methoxyphenyl]methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C27H23N3O3S — CID 1007515

IUPAC5-[[4-(1,3-dihydroisoindol-2-yl)-2-methoxyphenyl]methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1cc(N2Cc3ccccc3C2)ccc1C=C1C(=O)NC(=S)N(c2ccc(C)cc2)C1=O
InChIInChI=1S/C27H23N3O3S/c1-17-7-10-21(11-8-17)30-26(32)23(25(31)28-27(30)34)13-18-9-12-22(14-24(18)33-2)29-15-19-5-3-4-6-20(19)16-29/h3-14H,15-16H2,1-2H3,(H,28,31,34)
InChIKeyGRDBUNLKDCADJA-UHFFFAOYSA-N
MW469.57 g/mol
LogP4.36
Rot. Bonds4

About 5-[[4-(1,3-dihydroisoindol-2-yl)-2-methoxyphenyl]methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[4-(1,3-dihydroisoindol-2-yl)-2-methoxyphenyl]methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1007515) has the molecular formula C27H23N3O3S and a molecular weight of 469.57 g/mol. Its IUPAC name is 5-[[4-(1,3-dihydroisoindol-2-yl)-2-methoxyphenyl]methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[4-(1,3-dihydroisoindol-2-yl)-2-methoxyphenyl]methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1007515
Molecular FormulaC27H23N3O3S
Molecular Weight469.57 g/mol
Exact Mass469.15
IUPAC Name5-[[4-(1,3-dihydroisoindol-2-yl)-2-methoxyphenyl]methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1cc(N2Cc3ccccc3C2)ccc1C=C1C(=O)NC(=S)N(c2ccc(C)cc2)C1=O
InChIInChI=1S/C27H23N3O3S/c1-17-7-10-21(11-8-17)30-26(32)23(25(31)28-27(30)34)13-18-9-12-22(14-24(18)33-2)29-15-19-5-3-4-6-20(19)16-29/h3-14H,15-16H2,1-2H3,(H,28,31,34)
InChIKeyGRDBUNLKDCADJA-UHFFFAOYSA-N
XLogP4.36
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[(2-methoxyphenyl)methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1068412
5-[(2,3-dimethoxyphenyl)methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1356775
(5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2585725
5-[(4-hydroxy-2-methoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90731281
5-[(2-methoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90922840
5-[[4-(1,3-dihydroisoindol-2-yl)-2-methoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 2893043
5-[(4-methoxynaphthalen-1-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 1353396
(5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2180223
(5E)-1-(4-methoxyphenyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 2180266
1-(4-ethylphenyl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3452254
5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1414409
(5Z)-1-(2-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1068367

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(1,3-dihydroisoindol-2-yl)-2-methoxyphenyl]methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[4-(1,3-dihydroisoindol-2-yl)-2-methoxyphenyl]methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1007515) is 5-[[4-(1,3-dihydroisoindol-2-yl)-2-methoxyphenyl]methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[4-(1,3-dihydroisoindol-2-yl)-2-methoxyphenyl]methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[4-(1,3-dihydroisoindol-2-yl)-2-methoxyphenyl]methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1cc(N2Cc3ccccc3C2)ccc1C=C1C(=O)NC(=S)N(c2ccc(C)cc2)C1=O.
What is the InChIKey of 5-[[4-(1,3-dihydroisoindol-2-yl)-2-methoxyphenyl]methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is GRDBUNLKDCADJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O3S/c1-17-7-10-21(11-8-17)30-26(32)23(25(31)28-27(30)34)13-18-9-12-22(14-24(18)33-2)29-15-19-5-3-4-6-20(19)16-29/h3-14H,15-16H2,1-2H3,(H,28,31,34).
What are the key properties of 5-[[4-(1,3-dihydroisoindol-2-yl)-2-methoxyphenyl]methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[4-(1,3-dihydroisoindol-2-yl)-2-methoxyphenyl]methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 469.57 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(1,3-dihydroisoindol-2-yl)-2-methoxyphenyl]methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1007515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).