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

C28H21N5OS — CID 2277785

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

(6Z)-5-imino-6-[[1-[(2-methylphenyl)methyl]indol-3-yl]methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 2277785) has the molecular formula C28H21N5OS and a molecular weight of 475.58 g/mol. Its IUPAC name is (6Z)-5-imino-6-[[1-[(2-methylphenyl)methyl]indol-3-yl]methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6Z)-5-imino-6-[[1-[(2-methylphenyl)methyl]indol-3-yl]methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 2277785
• Molecular Formula: C28H21N5OS
• Molecular Weight: 475.58 g/mol
• Exact Mass: 475.15
• IUPAC Name: (6Z)-5-imino-6-[[1-[(2-methylphenyl)methyl]indol-3-yl]methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C/c2cn(Cc3ccccc3C)c3ccccc23)/C(=O)N=C2SC(c3ccccc3)=NN2/1
• InChI: InChI=1S/C28H21N5OS/c1-18-9-5-6-12-20(18)16-32-17-21(22-13-7-8-14-24(22)32)15-23-25(29)33-28(30-26(23)34)35-27(31-33)19-10-3-2-4-11-19/h2-15,17,29H,16H2,1H3/b23-15-,29-25-
• InChIKey: OFAYCMWMVZXJJN-WEJOJYCGSA-N
• XLogP: 5.67
• TPSA: 73.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.58
LogP ≤ 5	5.67
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)-5-imino-6-[[1-[(2-methylphenyl)methyl]indol-3-yl]methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6Z)-5-imino-6-[[1-[(2-methylphenyl)methyl]indol-3-yl]methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 2277785) is (6Z)-5-imino-6-[[1-[(2-methylphenyl)methyl]indol-3-yl]methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for (6Z)-5-imino-6-[[1-[(2-methylphenyl)methyl]indol-3-yl]methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2cn(Cc3ccccc3C)c3ccccc23)/C(=O)N=C2SC(c3ccccc3)=NN2/1.

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

The InChIKey is OFAYCMWMVZXJJN-WEJOJYCGSA-N. The full InChI is InChI=1S/C28H21N5OS/c1-18-9-5-6-12-20(18)16-32-17-21(22-13-7-8-14-24(22)32)15-23-25(29)33-28(30-26(23)34)35-27(31-33)19-10-3-2-4-11-19/h2-15,17,29H,16H2,1H3/b23-15-,29-25-.

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

(6Z)-5-imino-6-[[1-[(2-methylphenyl)methyl]indol-3-yl]methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 475.58 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-5-imino-6-[[1-[(2-methylphenyl)methyl]indol-3-yl]methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 2277785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).