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

C19H15Cl2N5OS2 — CID 2009020

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

(6E)-6-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 2009020) has the molecular formula C19H15Cl2N5OS2 and a molecular weight of 464.40 g/mol. Its IUPAC name is (6E)-6-[[1-(2,3-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: (6E)-6-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 2009020
• Molecular Formula: C19H15Cl2N5OS2
• Molecular Weight: 464.40 g/mol
• Exact Mass: 463.01
• IUPAC Name: (6E)-6-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C\c2cc(C)n(-c3cccc(Cl)c3Cl)c2C)/C(=O)N=C2SC(SC)=NN2/1
• InChI: InChI=1S/C19H15Cl2N5OS2/c1-9-7-11(10(2)25(9)14-6-4-5-13(20)15(14)21)8-12-16(22)26-18(23-17(12)27)29-19(24-26)28-3/h4-8,22H,1-3H3/b12-8+,22-16-
• InChIKey: HGFPKNBLRJVMQQ-PQDRHWHSSA-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 (6E)-6-[[1-(2,3-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 (6E)-6-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 2009020) is (6E)-6-[[1-(2,3-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 (6E)-6-[[1-(2,3-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 (6E)-6-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-methylsulfanyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2cc(C)n(-c3cccc(Cl)c3Cl)c2C)/C(=O)N=C2SC(SC)=NN2/1.

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

The InChIKey is HGFPKNBLRJVMQQ-PQDRHWHSSA-N. The full InChI is InChI=1S/C19H15Cl2N5OS2/c1-9-7-11(10(2)25(9)14-6-4-5-13(20)15(14)21)8-12-16(22)26-18(23-17(12)27)29-19(24-26)28-3/h4-8,22H,1-3H3/b12-8+,22-16-.

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

(6E)-6-[[1-(2,3-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 (6E)-6-[[1-(2,3-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 2009020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).