5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C23H19ClFN3O3S — CID 91970231

IUPAC5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOCCN1C(=O)C(=Cc2cn(Cc3c(F)cccc3Cl)c3ccccc23)C(=O)NC1=S
InChIInChI=1S/C23H19ClFN3O3S/c1-31-10-9-28-22(30)16(21(29)26-23(28)32)11-14-12-27(20-8-3-2-5-15(14)20)13-17-18(24)6-4-7-19(17)25/h2-8,11-12H,9-10,13H2,1H3,(H,26,29,32)
InChIKeyGQDINBULKNWSMK-UHFFFAOYSA-N
MW471.94 g/mol
LogP3.76
Rot. Bonds6

About 5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 91970231) has the molecular formula C23H19ClFN3O3S and a molecular weight of 471.94 g/mol. Its IUPAC name is 5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID91970231
Molecular FormulaC23H19ClFN3O3S
Molecular Weight471.94 g/mol
Exact Mass471.08
IUPAC Name5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOCCN1C(=O)C(=Cc2cn(Cc3c(F)cccc3Cl)c3ccccc23)C(=O)NC1=S
InChIInChI=1S/C23H19ClFN3O3S/c1-31-10-9-28-22(30)16(21(29)26-23(28)32)11-14-12-27(20-8-3-2-5-15(14)20)13-17-18(24)6-4-7-19(17)25/h2-8,11-12H,9-10,13H2,1H3,(H,26,29,32)
InChIKeyGQDINBULKNWSMK-UHFFFAOYSA-N
XLogP3.76
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.94
LogP ≤ 53.76
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': '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

1-(2-methoxyethyl)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91970238
5-[(1-benzylindol-3-yl)methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1347542
(5E)-1-(3-chloro-2-methylphenyl)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126075286
5-[(1-benzylindol-3-yl)methylidene]-1-(2-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3535087
(5E)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124532883
(5E)-1-ethyl-5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2188794
(5E)-1-ethyl-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6525642
methyl 2-[(5E)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124641588
2-[7-ethyl-3-[(E)-[1-(2-methoxyethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 7928703
1-(2-fluorophenyl)-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1277589
1-benzyl-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4561290
(5E)-1-(2,3-dimethylphenyl)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126133650

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 91970231) is 5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is COCCN1C(=O)C(=Cc2cn(Cc3c(F)cccc3Cl)c3ccccc23)C(=O)NC1=S.
What is the InChIKey of 5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is GQDINBULKNWSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN3O3S/c1-31-10-9-28-22(30)16(21(29)26-23(28)32)11-14-12-27(20-8-3-2-5-15(14)20)13-17-18(24)6-4-7-19(17)25/h2-8,11-12H,9-10,13H2,1H3,(H,26,29,32).
What are the key properties of 5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 471.94 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 91970231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).