6-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C19H14BrN5O4S — CID 2892743

IUPAC6-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)C(=O)N=C2SC(CCC)=NN21
InChIInChI=1S/C19H14BrN5O4S/c1-2-3-16-23-24-17(21)13(18(26)22-19(24)30-16)9-11-5-7-15(29-11)12-6-4-10(25(27)28)8-14(12)20/h4-9,21H,2-3H2,1H3/b13-9?,21-17+
InChIKeyHJHCKDKYHNFMTQ-GCYRHHKDSA-N
MW488.32 g/mol
LogP5.04
Rot. Bonds5

About 6-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

6-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 2892743) has the molecular formula C19H14BrN5O4S and a molecular weight of 488.32 g/mol. Its IUPAC name is 6-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID2892743
Molecular FormulaC19H14BrN5O4S
Molecular Weight488.32 g/mol
Exact Mass486.99
IUPAC Name6-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)C(=O)N=C2SC(CCC)=NN21
InChIInChI=1S/C19H14BrN5O4S/c1-2-3-16-23-24-17(21)13(18(26)22-19(24)30-16)9-11-5-7-15(29-11)12-6-4-10(25(27)28)8-14(12)20/h4-9,21H,2-3H2,1H3/b13-9?,21-17+
InChIKeyHJHCKDKYHNFMTQ-GCYRHHKDSA-N
XLogP5.04
TPSA125.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.32
LogP ≤ 55.04
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2890108
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-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-[(3,4-dimethoxyphenyl)methyl]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6534000
(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)-2-ethyl-5-imino-6-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46254885
5-imino-6-[(3-nitrophenyl)methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 886594
(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-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 5349755
(6E)-2-benzyl-6-[[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46254996
6-[(5-bromofuran-2-yl)methylidene]-5-imino-2-pentyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4271693
(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
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

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 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) is 6-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 6-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 6-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)C(=O)N=C2SC(CCC)=NN21.
What is the InChIKey of 6-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is HJHCKDKYHNFMTQ-GCYRHHKDSA-N. The full InChI is InChI=1S/C19H14BrN5O4S/c1-2-3-16-23-24-17(21)13(18(26)22-19(24)30-16)9-11-5-7-15(29-11)12-6-4-10(25(27)28)8-14(12)20/h4-9,21H,2-3H2,1H3/b13-9?,21-17+.
What are the key properties of 6-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
6-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 488.32 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 2892743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).