(6E)-6-[[1-(2-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethylsulfonyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C22H23N5O4S2 — CID 46252781

IUPAC(6E)-6-[[1-(2-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethylsulfonyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2cc(C)n(-c3ccccc3OCC)c2C)/C(=O)N=C2SC(S(=O)(=O)CC)=NN2/1
InChIInChI=1S/C22H23N5O4S2/c1-5-31-18-10-8-7-9-17(18)26-13(3)11-15(14(26)4)12-16-19(23)27-21(24-20(16)28)32-22(25-27)33(29,30)6-2/h7-12,23H,5-6H2,1-4H3/b16-12+,23-19-
InChIKeyBOOFOEVDMNPFLD-VQYBVHPRSA-N
MW485.59 g/mol
LogP3.50
Rot. Bonds5

About (6E)-6-[[1-(2-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethylsulfonyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6E)-6-[[1-(2-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethylsulfonyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 46252781) has the molecular formula C22H23N5O4S2 and a molecular weight of 485.59 g/mol. Its IUPAC name is (6E)-6-[[1-(2-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethylsulfonyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6E)-6-[[1-(2-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethylsulfonyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID46252781
Molecular FormulaC22H23N5O4S2
Molecular Weight485.59 g/mol
Exact Mass485.12
IUPAC Name(6E)-6-[[1-(2-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethylsulfonyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2cc(C)n(-c3ccccc3OCC)c2C)/C(=O)N=C2SC(S(=O)(=O)CC)=NN2/1
InChIInChI=1S/C22H23N5O4S2/c1-5-31-18-10-8-7-9-17(18)26-13(3)11-15(14(26)4)12-16-19(23)27-21(24-20(16)28)32-22(25-27)33(29,30)6-2/h7-12,23H,5-6H2,1-4H3/b16-12+,23-19-
InChIKeyBOOFOEVDMNPFLD-VQYBVHPRSA-N
XLogP3.50
TPSA117.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 53.50
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': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-[[1-(2-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3785060
(6E)-6-[[1-(2-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2041932
6-[[1-(2-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 5081675
6-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3604880
(6Z)-6-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6145609
6-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3784584
(6E)-6-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46252580
(6E)-6-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46252586
6-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3889120
(6E)-6-[[1-(2,4-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethylsulfanyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6187979
(6Z)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-imino-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6181664
(6E)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6391959

Frequently Asked Questions

What is the IUPAC name of (6E)-6-[[1-(2-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethylsulfonyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6E)-6-[[1-(2-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethylsulfonyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 46252781) is (6E)-6-[[1-(2-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethylsulfonyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6E)-6-[[1-(2-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethylsulfonyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6E)-6-[[1-(2-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethylsulfonyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2cc(C)n(-c3ccccc3OCC)c2C)/C(=O)N=C2SC(S(=O)(=O)CC)=NN2/1.
What is the InChIKey of (6E)-6-[[1-(2-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethylsulfonyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is BOOFOEVDMNPFLD-VQYBVHPRSA-N. The full InChI is InChI=1S/C22H23N5O4S2/c1-5-31-18-10-8-7-9-17(18)26-13(3)11-15(14(26)4)12-16-19(23)27-21(24-20(16)28)32-22(25-27)33(29,30)6-2/h7-12,23H,5-6H2,1-4H3/b16-12+,23-19-.
What are the key properties of (6E)-6-[[1-(2-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethylsulfonyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6E)-6-[[1-(2-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethylsulfonyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 485.59 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-[[1-(2-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethylsulfonyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 46252781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).