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

C20H17Cl2N5OS — CID 46253029

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

(6E)-2-butyl-6-[[1-(2,3-dichlorophenyl)pyrrol-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 46253029) has the molecular formula C20H17Cl2N5OS and a molecular weight of 446.36 g/mol. Its IUPAC name is (6E)-2-butyl-6-[[1-(2,3-dichlorophenyl)pyrrol-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6E)-2-butyl-6-[[1-(2,3-dichlorophenyl)pyrrol-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 46253029
• Molecular Formula: C20H17Cl2N5OS
• Molecular Weight: 446.36 g/mol
• Exact Mass: 445.05
• IUPAC Name: (6E)-2-butyl-6-[[1-(2,3-dichlorophenyl)pyrrol-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C\c2cccn2-c2cccc(Cl)c2Cl)/C(=O)N=C2SC(CCCC)=NN2/1
• InChI: InChI=1S/C20H17Cl2N5OS/c1-2-3-9-16-25-27-18(23)13(19(28)24-20(27)29-16)11-12-6-5-10-26(12)15-8-4-7-14(21)17(15)22/h4-8,10-11,23H,2-3,9H2,1H3/b13-11+,23-18-
• InChIKey: MPZXQXSFRBWTFJ-GLZSIORYSA-N
• XLogP: 5.59
• TPSA: 73.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.36
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of (6E)-2-butyl-6-[[1-(2,3-dichlorophenyl)pyrrol-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 46253029) is (6E)-2-butyl-6-[[1-(2,3-dichlorophenyl)pyrrol-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for (6E)-2-butyl-6-[[1-(2,3-dichlorophenyl)pyrrol-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2cccn2-c2cccc(Cl)c2Cl)/C(=O)N=C2SC(CCCC)=NN2/1.

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

The InChIKey is MPZXQXSFRBWTFJ-GLZSIORYSA-N. The full InChI is InChI=1S/C20H17Cl2N5OS/c1-2-3-9-16-25-27-18(23)13(19(28)24-20(27)29-16)11-12-6-5-10-26(12)15-8-4-7-14(21)17(15)22/h4-8,10-11,23H,2-3,9H2,1H3/b13-11+,23-18-.

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

(6E)-2-butyl-6-[[1-(2,3-dichlorophenyl)pyrrol-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 446.36 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-2-butyl-6-[[1-(2,3-dichlorophenyl)pyrrol-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 46253029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).