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

C20H19N5OS — CID 2014842

IUPAC(6E)-6-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2cc(C)n(-c3c(C)cccc3C)c2C)/C(=O)N=C2SC=NN2/1
InChIInChI=1S/C20H19N5OS/c1-11-6-5-7-12(2)17(11)24-13(3)8-15(14(24)4)9-16-18(21)25-20(23-19(16)26)27-10-22-25/h5-10,21H,1-4H3/b16-9+,21-18-
InChIKeyUTNSYQYAPCXLQF-DROWFBKHSA-N
MW377.47 g/mol
LogP3.96
Rot. Bonds2

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

(6E)-6-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 2014842) has the molecular formula C20H19N5OS and a molecular weight of 377.47 g/mol. Its IUPAC name is (6E)-6-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6E)-6-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID2014842
Molecular FormulaC20H19N5OS
Molecular Weight377.47 g/mol
Exact Mass377.13
IUPAC Name(6E)-6-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2cc(C)n(-c3c(C)cccc3C)c2C)/C(=O)N=C2SC=NN2/1
InChIInChI=1S/C20H19N5OS/c1-11-6-5-7-12(2)17(11)24-13(3)8-15(14(24)4)9-16-18(21)25-20(23-19(16)26)27-10-22-25/h5-10,21H,1-4H3/b16-9+,21-18-
InChIKeyUTNSYQYAPCXLQF-DROWFBKHSA-N
XLogP3.96
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.96
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': '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

(6E)-6-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2048753
6-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3804951
(6E)-6-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2045062
(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
(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-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3802606
(6Z)-2-benzylsulfanyl-6-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2005644
(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
(6Z)-6-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 56727323
6-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-fluorophenyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3754235
6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 4520757
(6E)-6-[[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2029210

Frequently Asked Questions

What is the IUPAC name of (6E)-6-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6E)-6-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 2014842) is (6E)-6-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6E)-6-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6E)-6-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2cc(C)n(-c3c(C)cccc3C)c2C)/C(=O)N=C2SC=NN2/1.
What is the InChIKey of (6E)-6-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is UTNSYQYAPCXLQF-DROWFBKHSA-N. The full InChI is InChI=1S/C20H19N5OS/c1-11-6-5-7-12(2)17(11)24-13(3)8-15(14(24)4)9-16-18(21)25-20(23-19(16)26)27-10-22-25/h5-10,21H,1-4H3/b16-9+,21-18-.
What are the key properties of (6E)-6-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6E)-6-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 377.47 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 2014842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).