(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C30H23ClN2O3S — CID 126387312

IUPAC(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCc1ccc(N2C(=O)/C(=C/c3c(OCc4ccc(Cl)cc4)ccc4ccccc34)C(=O)NC2=S)cc1
InChIInChI=1S/C30H23ClN2O3S/c1-2-19-9-14-23(15-10-19)33-29(35)26(28(34)32-30(33)37)17-25-24-6-4-3-5-21(24)11-16-27(25)36-18-20-7-12-22(31)13-8-20/h3-17H,2,18H2,1H3,(H,32,34,37)/b26-17+
InChIKeyOHJDEOZRIWUDDF-YZSQISJMSA-N
MW527.05 g/mol
LogP6.47
Rot. Bonds6

About (5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126387312) has the molecular formula C30H23ClN2O3S and a molecular weight of 527.05 g/mol. Its IUPAC name is (5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126387312
Molecular FormulaC30H23ClN2O3S
Molecular Weight527.05 g/mol
Exact Mass526.11
IUPAC Name(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCc1ccc(N2C(=O)/C(=C/c3c(OCc4ccc(Cl)cc4)ccc4ccccc34)C(=O)NC2=S)cc1
InChIInChI=1S/C30H23ClN2O3S/c1-2-19-9-14-23(15-10-19)33-29(35)26(28(34)32-30(33)37)17-25-24-6-4-3-5-21(24)11-16-27(25)36-18-20-7-12-22(31)13-8-20/h3-17H,2,18H2,1H3,(H,32,34,37)/b26-17+
InChIKeyOHJDEOZRIWUDDF-YZSQISJMSA-N
XLogP6.47
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.05
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', '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

(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21378007
1-(4-chlorophenyl)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3125421
(5Z)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1238668
1-(4-ethylphenyl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3452254
1-(4-ethylphenyl)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3345147
(5E)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126383275
(5Z)-5-[(2-methoxynaphthalen-1-yl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126245605
(5E)-5-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126383022
(5E)-1-(3,5-dimethylphenyl)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126016129
5-[(2-methoxynaphthalen-1-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91164712
(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126376012
(5E)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126386582

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126387312) is (5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CCc1ccc(N2C(=O)/C(=C/c3c(OCc4ccc(Cl)cc4)ccc4ccccc34)C(=O)NC2=S)cc1.
What is the InChIKey of (5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is OHJDEOZRIWUDDF-YZSQISJMSA-N. The full InChI is InChI=1S/C30H23ClN2O3S/c1-2-19-9-14-23(15-10-19)33-29(35)26(28(34)32-30(33)37)17-25-24-6-4-3-5-21(24)11-16-27(25)36-18-20-7-12-22(31)13-8-20/h3-17H,2,18H2,1H3,(H,32,34,37)/b26-17+.
What are the key properties of (5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 527.05 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126387312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).