(5E)-5-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C28H18BrFN2O3S — CID 124532740

IUPAC(5E)-5-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccccc2F)C(=O)/C1=C/c1ccc(OCc2cccc3ccccc23)c(Br)c1
InChIInChI=1S/C28H18BrFN2O3S/c29-22-15-17(12-13-25(22)35-16-19-8-5-7-18-6-1-2-9-20(18)19)14-21-26(33)31-28(36)32(27(21)34)24-11-4-3-10-23(24)30/h1-15H,16H2,(H,31,33,36)/b21-14+
InChIKeyOHFVPUAVERLLRB-KGENOOAVSA-N
MW561.43 g/mol
LogP6.15
Rot. Bonds5

About (5E)-5-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-5-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 124532740) has the molecular formula C28H18BrFN2O3S and a molecular weight of 561.43 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID124532740
Molecular FormulaC28H18BrFN2O3S
Molecular Weight561.43 g/mol
Exact Mass560.02
IUPAC Name(5E)-5-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccccc2F)C(=O)/C1=C/c1ccc(OCc2cccc3ccccc23)c(Br)c1
InChIInChI=1S/C28H18BrFN2O3S/c29-22-15-17(12-13-25(22)35-16-19-8-5-7-18-6-1-2-9-20(18)19)14-21-26(33)31-28(36)32(27(21)34)24-11-4-3-10-23(24)30/h1-15H,16H2,(H,31,33,36)/b21-14+
InChIKeyOHFVPUAVERLLRB-KGENOOAVSA-N
XLogP6.15
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.43
LogP ≤ 56.15
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-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124532765
(5E)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124532732
(5E)-5-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124601346
(5E)-1-(2-fluorophenyl)-5-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124532795
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1395340
(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124532699
2-[[4-bromo-2-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 124533002
(5E)-5-[[3-bromo-5-iodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124601370
(5Z)-5-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]imidazolidine-2,4-dione
CID 22777923
(5E)-5-[[3-bromo-5-chloro-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124532759
(5E)-5-[(3-bromo-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124532775
(5E)-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377610

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 124532740) is (5E)-5-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccccc2F)C(=O)/C1=C/c1ccc(OCc2cccc3ccccc23)c(Br)c1.
What is the InChIKey of (5E)-5-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is OHFVPUAVERLLRB-KGENOOAVSA-N. The full InChI is InChI=1S/C28H18BrFN2O3S/c29-22-15-17(12-13-25(22)35-16-19-8-5-7-18-6-1-2-9-20(18)19)14-21-26(33)31-28(36)32(27(21)34)24-11-4-3-10-23(24)30/h1-15H,16H2,(H,31,33,36)/b21-14+.
What are the key properties of (5E)-5-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 561.43 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 124532740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).