(6E)-5-imino-2-methylsulfonyl-6-[[4-(3-phenoxypropoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C22H20N4O5S2 — CID 46252443

IUPAC(6E)-5-imino-2-methylsulfonyl-6-[[4-(3-phenoxypropoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2ccc(OCCCOc3ccccc3)cc2)/C(=O)N=C2SC(S(C)(=O)=O)=NN2/1
InChIInChI=1S/C22H20N4O5S2/c1-33(28,29)22-25-26-19(23)18(20(27)24-21(26)32-22)14-15-8-10-17(11-9-15)31-13-5-12-30-16-6-3-2-4-7-16/h2-4,6-11,14,23H,5,12-13H2,1H3/b18-14+,23-19-
InChIKeyMIKPCILBQINLNL-OQYCGFNNSA-N
MW484.56 g/mol
LogP3.16
Rot. Bonds7

About (6E)-5-imino-2-methylsulfonyl-6-[[4-(3-phenoxypropoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6E)-5-imino-2-methylsulfonyl-6-[[4-(3-phenoxypropoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 46252443) has the molecular formula C22H20N4O5S2 and a molecular weight of 484.56 g/mol. Its IUPAC name is (6E)-5-imino-2-methylsulfonyl-6-[[4-(3-phenoxypropoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6E)-5-imino-2-methylsulfonyl-6-[[4-(3-phenoxypropoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID46252443
Molecular FormulaC22H20N4O5S2
Molecular Weight484.56 g/mol
Exact Mass484.09
IUPAC Name(6E)-5-imino-2-methylsulfonyl-6-[[4-(3-phenoxypropoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2ccc(OCCCOc3ccccc3)cc2)/C(=O)N=C2SC(S(C)(=O)=O)=NN2/1
InChIInChI=1S/C22H20N4O5S2/c1-33(28,29)22-25-26-19(23)18(20(27)24-21(26)32-22)14-15-8-10-17(11-9-15)31-13-5-12-30-16-6-3-2-4-7-16/h2-4,6-11,14,23H,5,12-13H2,1H3/b18-14+,23-19-
InChIKeyMIKPCILBQINLNL-OQYCGFNNSA-N
XLogP3.16
TPSA121.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(6E)-5-imino-6-[[4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46252329
(6Z)-2-ethylsulfonyl-5-imino-6-[[4-[3-(4-methoxyphenoxy)propoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 56727263
(6Z)-5-imino-2-methylsulfonyl-6-[[4-(1-phenylethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 56726916
(6E)-5-imino-2-methylsulfonyl-6-[[4-(1-phenylethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46252338
(6Z)-6-[[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 56726900
(6E)-5-imino-6-[[4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46252322
(6E)-2-ethylsulfonyl-5-imino-6-[[4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46252612
5-imino-2-(4-methylphenyl)-6-[[4-(2-phenoxyethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2900995
(6Z)-6-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 56726851
(6Z)-6-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 56726866
(6Z)-6-[[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46499110
(6E)-6-[[4-[3-(2,6-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46252485

Frequently Asked Questions

What is the IUPAC name of (6E)-5-imino-2-methylsulfonyl-6-[[4-(3-phenoxypropoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6E)-5-imino-2-methylsulfonyl-6-[[4-(3-phenoxypropoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 46252443) is (6E)-5-imino-2-methylsulfonyl-6-[[4-(3-phenoxypropoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6E)-5-imino-2-methylsulfonyl-6-[[4-(3-phenoxypropoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6E)-5-imino-2-methylsulfonyl-6-[[4-(3-phenoxypropoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2ccc(OCCCOc3ccccc3)cc2)/C(=O)N=C2SC(S(C)(=O)=O)=NN2/1.
What is the InChIKey of (6E)-5-imino-2-methylsulfonyl-6-[[4-(3-phenoxypropoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is MIKPCILBQINLNL-OQYCGFNNSA-N. The full InChI is InChI=1S/C22H20N4O5S2/c1-33(28,29)22-25-26-19(23)18(20(27)24-21(26)32-22)14-15-8-10-17(11-9-15)31-13-5-12-30-16-6-3-2-4-7-16/h2-4,6-11,14,23H,5,12-13H2,1H3/b18-14+,23-19-.
What are the key properties of (6E)-5-imino-2-methylsulfonyl-6-[[4-(3-phenoxypropoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6E)-5-imino-2-methylsulfonyl-6-[[4-(3-phenoxypropoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 484.56 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-5-imino-2-methylsulfonyl-6-[[4-(3-phenoxypropoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 46252443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).