6-(2-iodo-5-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrosophenyl)-4-sulfanylidene-1H-pyridazin-3-one

C21H19IN4O4S — CID 89246577

IUPAC6-(2-iodo-5-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrosophenyl)-4-sulfanylidene-1H-pyridazin-3-one
SMILESCOc1ccc(I)c(-c2cc(=S)c(=O)n(-c3cc(N4CCOCC4)ccc3N=O)[nH]2)c1
InChIInChI=1S/C21H19IN4O4S/c1-29-14-3-4-16(22)15(11-14)18-12-20(31)21(27)26(23-18)19-10-13(2-5-17(19)24-28)25-6-8-30-9-7-25/h2-5,10-12,23H,6-9H2,1H3
InChIKeySJERUXQSEBGJSS-UHFFFAOYSA-N
MW550.38 g/mol
LogP4.41
Rot. Bonds5

About 6-(2-iodo-5-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrosophenyl)-4-sulfanylidene-1H-pyridazin-3-one

6-(2-iodo-5-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrosophenyl)-4-sulfanylidene-1H-pyridazin-3-one (PubChem CID 89246577) has the molecular formula C21H19IN4O4S and a molecular weight of 550.38 g/mol. Its IUPAC name is 6-(2-iodo-5-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrosophenyl)-4-sulfanylidene-1H-pyridazin-3-one.

Molecular Properties

Compound Name6-(2-iodo-5-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrosophenyl)-4-sulfanylidene-1H-pyridazin-3-one
PubChem CID89246577
Molecular FormulaC21H19IN4O4S
Molecular Weight550.38 g/mol
Exact Mass550.02
IUPAC Name6-(2-iodo-5-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrosophenyl)-4-sulfanylidene-1H-pyridazin-3-one
SMILESCOc1ccc(I)c(-c2cc(=S)c(=O)n(-c3cc(N4CCOCC4)ccc3N=O)[nH]2)c1
InChIInChI=1S/C21H19IN4O4S/c1-29-14-3-4-16(22)15(11-14)18-12-20(31)21(27)26(23-18)19-10-13(2-5-17(19)24-28)25-6-8-30-9-7-25/h2-5,10-12,23H,6-9H2,1H3
InChIKeySJERUXQSEBGJSS-UHFFFAOYSA-N
XLogP4.41
TPSA88.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.38
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-(2-chloro-5-methoxyphenyl)-4-(dimethylamino)-2-(5-morpholin-4-yl-2-nitrosophenyl)pyridazin-3-one
CID 89246733
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CID 141050055
5-morpholin-4-yl-2-nitrosophenolate
CID 7072900
(4-methoxyphenyl)-(4-morpholin-4-ylphenyl)methanone
CID 22731230
4-[4,6-bis[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]morpholine
CID 10076145
4-(2-bromo-5-methoxy-4-nitrosophenyl)morpholine
CID 167231314
(5Z)-3-(4-methoxyphenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124650244
(2,5-dimethoxyphenyl)-(4-morpholin-4-ylphenyl)methanone
CID 23913459
2-(5-methoxy-2,3-dihydroindol-1-yl)-N-(4-morpholin-4-ylphenyl)acetamide
CID 75418566
4-methoxy-N-(5-morpholin-4-yl-2-pyrrolidin-1-ylphenyl)benzamide
CID 110400402
1-(4-methoxyphenyl)-4-(6-morpholin-4-yl-2,3-dihydroindol-1-yl)butane-1,4-dione
CID 110634495
[1-(3-methoxyphenyl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 11573068

Frequently Asked Questions

What is the IUPAC name of 6-(2-iodo-5-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrosophenyl)-4-sulfanylidene-1H-pyridazin-3-one?
The IUPAC name of 6-(2-iodo-5-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrosophenyl)-4-sulfanylidene-1H-pyridazin-3-one (CID 89246577) is 6-(2-iodo-5-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrosophenyl)-4-sulfanylidene-1H-pyridazin-3-one.
What is the SMILES notation for 6-(2-iodo-5-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrosophenyl)-4-sulfanylidene-1H-pyridazin-3-one?
The canonical SMILES for 6-(2-iodo-5-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrosophenyl)-4-sulfanylidene-1H-pyridazin-3-one is COc1ccc(I)c(-c2cc(=S)c(=O)n(-c3cc(N4CCOCC4)ccc3N=O)[nH]2)c1.
What is the InChIKey of 6-(2-iodo-5-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrosophenyl)-4-sulfanylidene-1H-pyridazin-3-one?
The InChIKey is SJERUXQSEBGJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19IN4O4S/c1-29-14-3-4-16(22)15(11-14)18-12-20(31)21(27)26(23-18)19-10-13(2-5-17(19)24-28)25-6-8-30-9-7-25/h2-5,10-12,23H,6-9H2,1H3.
What are the key properties of 6-(2-iodo-5-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrosophenyl)-4-sulfanylidene-1H-pyridazin-3-one?
6-(2-iodo-5-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrosophenyl)-4-sulfanylidene-1H-pyridazin-3-one has a molecular weight of 550.38 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-iodo-5-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrosophenyl)-4-sulfanylidene-1H-pyridazin-3-one is sourced from PubChem (CID 89246577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).