(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

C22H23N5O3S2 — CID 6187979

IUPAC(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
SMILES[H]/N=C1C(=C\c2cc(C)n(-c3ccc(OC)cc3OC)c2C)/C(=O)N=C2SC(SCC)=NN2/1
InChIInChI=1S/C22H23N5O3S2/c1-6-31-22-25-27-19(23)16(20(28)24-21(27)32-22)10-14-9-12(2)26(13(14)3)17-8-7-15(29-4)11-18(17)30-5/h7-11,23H,6H2,1-5H3/b16-10+,23-19-
InChIKeyWBSDMQDPUCAVBB-WASPXENMSA-N
MW469.59 g/mol
LogP4.44
Rot. Bonds5

About (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

(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 (PubChem CID 6187979) has the molecular formula C22H23N5O3S2 and a molecular weight of 469.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6187979
Molecular FormulaC22H23N5O3S2
Molecular Weight469.59 g/mol
Exact Mass469.12
IUPAC Name(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
SMILES[H]/N=C1C(=C\c2cc(C)n(-c3ccc(OC)cc3OC)c2C)/C(=O)N=C2SC(SCC)=NN2/1
InChIInChI=1S/C22H23N5O3S2/c1-6-31-22-25-27-19(23)16(20(28)24-21(27)32-22)10-14-9-12(2)26(13(14)3)17-8-7-15(29-4)11-18(17)30-5/h7-11,23H,6H2,1-5H3/b16-10+,23-19-
InChIKeyWBSDMQDPUCAVBB-WASPXENMSA-N
XLogP4.44
TPSA92.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.44
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-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-ethylsulfanyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3361248
6-[[1-(2,5-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3340989
(6Z)-6-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethylsulfanyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 51666926
(6E)-6-[[1-(2,5-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6147472
(6Z)-6-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethylsulfanyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2041889
2-butyl-6-[[1-(2,5-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3805582
(6Z)-6-[[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2026113
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
(6Z)-6-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethylsulfanyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 51665207
(6Z)-6-[[1-(4-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2016399
(6Z)-6-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-ethylsulfanyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2045957
6-[[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pentyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3778899

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=C1C(=C\c2cc(C)n(-c3ccc(OC)cc3OC)c2C)/C(=O)N=C2SC(SCC)=NN2/1.
What is the InChIKey of (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?
The InChIKey is WBSDMQDPUCAVBB-WASPXENMSA-N. The full InChI is InChI=1S/C22H23N5O3S2/c1-6-31-22-25-27-19(23)16(20(28)24-21(27)32-22)10-14-9-12(2)26(13(14)3)17-8-7-15(29-4)11-18(17)30-5/h7-11,23H,6H2,1-5H3/b16-10+,23-19-.
What are the key properties of (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?
(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 has a molecular weight of 469.59 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-[[1-(2,4-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethylsulfanyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 6187979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).