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

C15H15BrN4O2S — CID 4271693

IUPAC6-[(5-bromofuran-2-yl)methylidene]-5-imino-2-pentyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2ccc(Br)o2)C(=O)N=C2SC(CCCCC)=NN21
InChIInChI=1S/C15H15BrN4O2S/c1-2-3-4-5-12-19-20-13(17)10(14(21)18-15(20)23-12)8-9-6-7-11(16)22-9/h6-8,17H,2-5H2,1H3/b10-8?,17-13+
InChIKeyOGMDANAAFSSIKH-URJXYEKSSA-N
MW395.28 g/mol
LogP4.24
Rot. Bonds5

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

6-[(5-bromofuran-2-yl)methylidene]-5-imino-2-pentyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 4271693) has the molecular formula C15H15BrN4O2S and a molecular weight of 395.28 g/mol. Its IUPAC name is 6-[(5-bromofuran-2-yl)methylidene]-5-imino-2-pentyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-[(5-bromofuran-2-yl)methylidene]-5-imino-2-pentyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID4271693
Molecular FormulaC15H15BrN4O2S
Molecular Weight395.28 g/mol
Exact Mass394.01
IUPAC Name6-[(5-bromofuran-2-yl)methylidene]-5-imino-2-pentyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2ccc(Br)o2)C(=O)N=C2SC(CCCCC)=NN21
InChIInChI=1S/C15H15BrN4O2S/c1-2-3-4-5-12-19-20-13(17)10(14(21)18-15(20)23-12)8-9-6-7-11(16)22-9/h6-8,17H,2-5H2,1H3/b10-8?,17-13+
InChIKeyOGMDANAAFSSIKH-URJXYEKSSA-N
XLogP4.24
TPSA82.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.28
LogP ≤ 54.24
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': 'Aliphatic_long_chain', '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-fluorophenyl)furan-2-yl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6286262
(6Z)-6-[(2-bromophenyl)methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 25251313
(6E)-6-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6300922
2-heptyl-5-imino-6-(thiophen-2-ylmethylidene)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4273421
(6E)-5-imino-6-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-pentyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46254900
(6E)-6-[(5-bromofuran-2-yl)methylidene]-5-imino-2-[(1R)-1-phenylpropyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 41121318
2-butyl-5-imino-6-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2903073
(6Z)-6-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6518902
(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-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2892743
methyl 4-[5-[(5-imino-7-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate
CID 989461
(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

Frequently Asked Questions

What is the IUPAC name of 6-[(5-bromofuran-2-yl)methylidene]-5-imino-2-pentyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 6-[(5-bromofuran-2-yl)methylidene]-5-imino-2-pentyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 4271693) is 6-[(5-bromofuran-2-yl)methylidene]-5-imino-2-pentyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 6-[(5-bromofuran-2-yl)methylidene]-5-imino-2-pentyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 6-[(5-bromofuran-2-yl)methylidene]-5-imino-2-pentyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2ccc(Br)o2)C(=O)N=C2SC(CCCCC)=NN21.
What is the InChIKey of 6-[(5-bromofuran-2-yl)methylidene]-5-imino-2-pentyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is OGMDANAAFSSIKH-URJXYEKSSA-N. The full InChI is InChI=1S/C15H15BrN4O2S/c1-2-3-4-5-12-19-20-13(17)10(14(21)18-15(20)23-12)8-9-6-7-11(16)22-9/h6-8,17H,2-5H2,1H3/b10-8?,17-13+.
What are the key properties of 6-[(5-bromofuran-2-yl)methylidene]-5-imino-2-pentyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
6-[(5-bromofuran-2-yl)methylidene]-5-imino-2-pentyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 395.28 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-bromofuran-2-yl)methylidene]-5-imino-2-pentyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 4271693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).