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

C20H18BrN5OS — CID 6059782

IUPAC(6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2cc(C)n(-c3ccc(Br)cc3)c2C)/C(=O)N=C2SC(CC)=NN2/1
InChIInChI=1S/C20H18BrN5OS/c1-4-17-24-26-18(22)16(19(27)23-20(26)28-17)10-13-9-11(2)25(12(13)3)15-7-5-14(21)6-8-15/h5-10,22H,4H2,1-3H3/b16-10-,22-18-
InChIKeyRNYAPNHAMCEWIO-OOVWLKTBSA-N
MW456.37 g/mol
LogP4.89
Rot. Bonds3

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

(6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 6059782) has the molecular formula C20H18BrN5OS and a molecular weight of 456.37 g/mol. Its IUPAC name is (6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID6059782
Molecular FormulaC20H18BrN5OS
Molecular Weight456.37 g/mol
Exact Mass455.04
IUPAC Name(6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2cc(C)n(-c3ccc(Br)cc3)c2C)/C(=O)N=C2SC(CC)=NN2/1
InChIInChI=1S/C20H18BrN5OS/c1-4-17-24-26-18(22)16(19(27)23-20(26)28-17)10-13-9-11(2)25(12(13)3)15-7-5-14(21)6-8-15/h5-10,22H,4H2,1-3H3/b16-10-,22-18-
InChIKeyRNYAPNHAMCEWIO-OOVWLKTBSA-N
XLogP4.89
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 54.89
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'}

Analyze (6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-butyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6284720
6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3937228
6-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3802445
6-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4271629
(6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6512827
(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
6-[[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4208157
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-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6067374
(6Z)-2-butyl-6-[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6529280
2-butyl-6-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3749528
6-[[1-(4-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4219714

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 6059782) is (6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2cc(C)n(-c3ccc(Br)cc3)c2C)/C(=O)N=C2SC(CC)=NN2/1.
What is the InChIKey of (6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is RNYAPNHAMCEWIO-OOVWLKTBSA-N. The full InChI is InChI=1S/C20H18BrN5OS/c1-4-17-24-26-18(22)16(19(27)23-20(26)28-17)10-13-9-11(2)25(12(13)3)15-7-5-14(21)6-8-15/h5-10,22H,4H2,1-3H3/b16-10-,22-18-.
What are the key properties of (6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 456.37 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 6059782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).