(6Z)-2-(2-chlorophenyl)-6-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C27H16Cl3N5OS — CID 6051038

About (6Z)-2-(2-chlorophenyl)-6-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6Z)-2-(2-chlorophenyl)-6-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 6051038) has the molecular formula C27H16Cl3N5OS and a molecular weight of 564.89 g/mol. Its IUPAC name is (6Z)-2-(2-chlorophenyl)-6-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6Z)-2-(2-chlorophenyl)-6-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 6051038
• Molecular Formula: C27H16Cl3N5OS
• Molecular Weight: 564.89 g/mol
• Exact Mass: 563.01
• IUPAC Name: (6Z)-2-(2-chlorophenyl)-6-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)/C(=O)N=C2SC(c3ccccc3Cl)=NN2/1
• InChI: InChI=1S/C27H16Cl3N5OS/c28-17-10-9-15(22(30)12-17)13-34-14-16(18-5-2-4-8-23(18)34)11-20-24(31)35-27(32-25(20)36)37-26(33-35)19-6-1-3-7-21(19)29/h1-12,14,31H,13H2/b20-11-,31-24-
• InChIKey: GRYZBFZUAWJBOI-QXFFAMOOSA-N
• XLogP: 7.32
• TPSA: 73.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.89
LogP ≤ 5	7.32
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 (6Z)-2-(2-chlorophenyl)-6-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6Z)-2-(2-chlorophenyl)-6-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 6051038) is (6Z)-2-(2-chlorophenyl)-6-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for (6Z)-2-(2-chlorophenyl)-6-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)/C(=O)N=C2SC(c3ccccc3Cl)=NN2/1.

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

The InChIKey is GRYZBFZUAWJBOI-QXFFAMOOSA-N. The full InChI is InChI=1S/C27H16Cl3N5OS/c28-17-10-9-15(22(30)12-17)13-34-14-16(18-5-2-4-8-23(18)34)11-20-24(31)35-27(32-25(20)36)37-26(33-35)19-6-1-3-7-21(19)29/h1-12,14,31H,13H2/b20-11-,31-24-.

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

(6Z)-2-(2-chlorophenyl)-6-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 564.89 g/mol, XLogP of 7.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-2-(2-chlorophenyl)-6-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 6051038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).