(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

C25H18BrN5O6S — CID 6534000

About (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

(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 (PubChem CID 6534000) has the molecular formula C25H18BrN5O6S and a molecular weight of 596.42 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 6534000
• Molecular Formula: C25H18BrN5O6S
• Molecular Weight: 596.42 g/mol
• Exact Mass: 595.02
• IUPAC Name: (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
• SMILES: [H]/N=C1C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)/C(=O)N=C2SC(Cc3ccc(OC)c(OC)c3)=NN2/1
• InChI: InChI=1S/C25H18BrN5O6S/c1-35-20-7-3-13(9-21(20)36-2)10-22-29-30-23(27)17(24(32)28-25(30)38-22)12-15-5-8-19(37-15)16-6-4-14(31(33)34)11-18(16)26/h3-9,11-12,27H,10H2,1-2H3/b17-12-,27-23-
• InChIKey: ASSGGXNBZVSOJQ-MYVYNBFBSA-N
• XLogP: 5.50
• TPSA: 143.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.42
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is [H]/N=C1C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)/C(=O)N=C2SC(Cc3ccc(OC)c(OC)c3)=NN2/1.

What is the InChIKey of (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?

The InChIKey is ASSGGXNBZVSOJQ-MYVYNBFBSA-N. The full InChI is InChI=1S/C25H18BrN5O6S/c1-35-20-7-3-13(9-21(20)36-2)10-22-29-30-23(27)17(24(32)28-25(30)38-22)12-15-5-8-19(37-15)16-6-4-14(31(33)34)11-18(16)26/h3-9,11-12,27H,10H2,1-2H3/b17-12-,27-23-.

What are the key properties of (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?

(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 has a molecular weight of 596.42 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 6534000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).