6-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-cyclohexyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C26H24BrClN4O3S — CID 4312080

About 6-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-cyclohexyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

6-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-cyclohexyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 4312080) has the molecular formula C26H24BrClN4O3S and a molecular weight of 587.93 g/mol. Its IUPAC name is 6-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-cyclohexyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-cyclohexyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 4312080
• Molecular Formula: C26H24BrClN4O3S
• Molecular Weight: 587.93 g/mol
• Exact Mass: 586.04
• IUPAC Name: 6-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-cyclohexyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1\C(=Cc2cc(Br)c(OCc3ccccc3Cl)c(OC)c2)C(=O)N=C2SC(C3CCCCC3)=NN21
• InChI: InChI=1S/C26H24BrClN4O3S/c1-34-21-13-15(12-19(27)22(21)35-14-17-9-5-6-10-20(17)28)11-18-23(29)32-26(30-24(18)33)36-25(31-32)16-7-3-2-4-8-16/h5-6,9-13,16,29H,2-4,7-8,14H2,1H3/b18-11?,29-23+
• InChIKey: PWQBQIKSEJHTLY-UYXQCIIXSA-N
• XLogP: 6.89
• TPSA: 87.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.93
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 6-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-cyclohexyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 6-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-cyclohexyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 4312080) is 6-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-cyclohexyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for 6-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-cyclohexyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for 6-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-cyclohexyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2cc(Br)c(OCc3ccccc3Cl)c(OC)c2)C(=O)N=C2SC(C3CCCCC3)=NN21.

What is the InChIKey of 6-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-cyclohexyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is PWQBQIKSEJHTLY-UYXQCIIXSA-N. The full InChI is InChI=1S/C26H24BrClN4O3S/c1-34-21-13-15(12-19(27)22(21)35-14-17-9-5-6-10-20(17)28)11-18-23(29)32-26(30-24(18)33)36-25(31-32)16-7-3-2-4-8-16/h5-6,9-13,16,29H,2-4,7-8,14H2,1H3/b18-11?,29-23+.

What are the key properties of 6-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-cyclohexyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

6-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-cyclohexyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 587.93 g/mol, XLogP of 6.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-cyclohexyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 4312080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).