(5E)-5-[(3-bromo-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C20H11BrFIN2O3S — CID 124532775

IUPAC(5E)-5-[(3-bromo-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC#CCOc1c(Br)cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1I
InChIInChI=1S/C20H11BrFIN2O3S/c1-2-7-28-17-13(21)9-11(10-15(17)23)8-12-18(26)24-20(29)25(19(12)27)16-6-4-3-5-14(16)22/h1,3-6,8-10H,7H2,(H,24,26,29)/b12-8+
InChIKeyUUBQTIYWYUJJDC-XYOKQWHBSA-N
MW585.19 g/mol
LogP4.04
Rot. Bonds4

About (5E)-5-[(3-bromo-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-5-[(3-bromo-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 124532775) has the molecular formula C20H11BrFIN2O3S and a molecular weight of 585.19 g/mol. Its IUPAC name is (5E)-5-[(3-bromo-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[(3-bromo-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID124532775
Molecular FormulaC20H11BrFIN2O3S
Molecular Weight585.19 g/mol
Exact Mass583.87
IUPAC Name(5E)-5-[(3-bromo-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC#CCOc1c(Br)cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1I
InChIInChI=1S/C20H11BrFIN2O3S/c1-2-7-28-17-13(21)9-11(10-15(17)23)8-12-18(26)24-20(29)25(19(12)27)16-6-4-3-5-14(16)22/h1,3-6,8-10H,7H2,(H,24,26,29)/b12-8+
InChIKeyUUBQTIYWYUJJDC-XYOKQWHBSA-N
XLogP4.04
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.19
LogP ≤ 54.04
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': 'iodine', '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'}

Analyze (5E)-5-[(3-bromo-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

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Related Compounds

(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
methyl 2-[4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,6-diiodophenoxy]acetate
CID 124601411
(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124532917
(5E)-5-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126053201
(5E)-5-[[3-bromo-5-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124601360
(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
4-[[4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid
CID 124601406
(5E)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-diiodophenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124601404
(5E)-1-(2-fluorophenyl)-5-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124532795
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124601339
(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
methyl 2-[2-bromo-6-chloro-4-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 124532768

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-bromo-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[(3-bromo-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 124532775) is (5E)-5-[(3-bromo-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[(3-bromo-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[(3-bromo-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1I.
What is the InChIKey of (5E)-5-[(3-bromo-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is UUBQTIYWYUJJDC-XYOKQWHBSA-N. The full InChI is InChI=1S/C20H11BrFIN2O3S/c1-2-7-28-17-13(21)9-11(10-15(17)23)8-12-18(26)24-20(29)25(19(12)27)16-6-4-3-5-14(16)22/h1,3-6,8-10H,7H2,(H,24,26,29)/b12-8+.
What are the key properties of (5E)-5-[(3-bromo-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[(3-bromo-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 585.19 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-bromo-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 124532775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).