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

C19H15Cl2N5OS2 — CID 3729618

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

6-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3729618) has the molecular formula C19H15Cl2N5OS2 and a molecular weight of 464.40 g/mol. Its IUPAC name is 6-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 3729618
• Molecular Formula: C19H15Cl2N5OS2
• Molecular Weight: 464.40 g/mol
• Exact Mass: 463.01
• IUPAC Name: 6-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1/C(=Cc2cc(C)n(-c3cc(Cl)cc(Cl)c3)c2C)C(=O)N=C2SC(SC)=NN21
• InChI: InChI=1S/C19H15Cl2N5OS2/c1-9-4-11(10(2)25(9)14-7-12(20)6-13(21)8-14)5-15-16(22)26-18(23-17(15)27)29-19(24-26)28-3/h4-8,22H,1-3H3/b15-5?,22-16-
• InChIKey: QSPDQQGKFJAHQB-WRWMKHAVSA-N
• XLogP: 5.34
• TPSA: 73.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.40
LogP ≤ 5	5.34
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': 'pyrrole_A(118)', '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-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 6-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 3729618) is 6-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for 6-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for 6-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1/C(=Cc2cc(C)n(-c3cc(Cl)cc(Cl)c3)c2C)C(=O)N=C2SC(SC)=NN21.

What is the InChIKey of 6-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is QSPDQQGKFJAHQB-WRWMKHAVSA-N. The full InChI is InChI=1S/C19H15Cl2N5OS2/c1-9-4-11(10(2)25(9)14-7-12(20)6-13(21)8-14)5-15-16(22)26-18(23-17(15)27)29-19(24-26)28-3/h4-8,22H,1-3H3/b15-5?,22-16-.

What are the key properties of 6-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

6-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 464.40 g/mol, XLogP of 5.34, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3729618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).