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

C20H16BrN5O3S — CID 45106292

IUPAC(6E)-6-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-imino-2-morpholin-4-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2ccc(-c3ccc(Br)cc3)o2)/C(=O)N=C2SC(N3CCOCC3)=NN2/1
InChIInChI=1S/C20H16BrN5O3S/c21-13-3-1-12(2-4-13)16-6-5-14(29-16)11-15-17(22)26-19(23-18(15)27)30-20(24-26)25-7-9-28-10-8-25/h1-6,11,22H,7-10H2/b15-11+,22-17-
InChIKeyOWPRHAUUCQVJTI-JLWZUKIZSA-N
MW486.35 g/mol
LogP3.62
Rot. Bonds2

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

(6E)-6-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-imino-2-morpholin-4-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 45106292) has the molecular formula C20H16BrN5O3S and a molecular weight of 486.35 g/mol. Its IUPAC name is (6E)-6-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-imino-2-morpholin-4-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6E)-6-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-imino-2-morpholin-4-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID45106292
Molecular FormulaC20H16BrN5O3S
Molecular Weight486.35 g/mol
Exact Mass485.02
IUPAC Name(6E)-6-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-imino-2-morpholin-4-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2ccc(-c3ccc(Br)cc3)o2)/C(=O)N=C2SC(N3CCOCC3)=NN2/1
InChIInChI=1S/C20H16BrN5O3S/c21-13-3-1-12(2-4-13)16-6-5-14(29-16)11-15-17(22)26-19(23-18(15)27)30-20(24-26)25-7-9-28-10-8-25/h1-6,11,22H,7-10H2/b15-11+,22-17-
InChIKeyOWPRHAUUCQVJTI-JLWZUKIZSA-N
XLogP3.62
TPSA94.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.35
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', '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-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-morpholin-4-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46260094
6-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3822764
(6Z)-6-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 6511434
(6E)-6-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-imino-2-morpholin-4-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46260131
6-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 1337161
(6E)-5-imino-2-(4-methylpiperidin-1-yl)-6-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46260196
4-[5-[(2-ethyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoic acid
CID 1214196
(6E)-5-imino-6-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46260007
(6Z)-5-imino-6-[(5-phenylfuran-2-yl)methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2024061
5-imino-2-(4-methylphenyl)-6-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3594706
4-[5-[(Z)-(5-imino-7-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate
CID 2277532
(6E)-6-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6286262

Frequently Asked Questions

What is the IUPAC name of (6E)-6-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-imino-2-morpholin-4-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6E)-6-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-imino-2-morpholin-4-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 45106292) is (6E)-6-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-imino-2-morpholin-4-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6E)-6-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-imino-2-morpholin-4-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6E)-6-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-imino-2-morpholin-4-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2ccc(-c3ccc(Br)cc3)o2)/C(=O)N=C2SC(N3CCOCC3)=NN2/1.
What is the InChIKey of (6E)-6-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-imino-2-morpholin-4-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is OWPRHAUUCQVJTI-JLWZUKIZSA-N. The full InChI is InChI=1S/C20H16BrN5O3S/c21-13-3-1-12(2-4-13)16-6-5-14(29-16)11-15-17(22)26-19(23-18(15)27)30-20(24-26)25-7-9-28-10-8-25/h1-6,11,22H,7-10H2/b15-11+,22-17-.
What are the key properties of (6E)-6-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-imino-2-morpholin-4-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6E)-6-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-imino-2-morpholin-4-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 486.35 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-imino-2-morpholin-4-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 45106292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).