5-imino-6-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one

C32H22N4OS — CID 3494800

About 5-imino-6-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one

5-imino-6-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3494800) has the molecular formula C32H22N4OS and a molecular weight of 510.62 g/mol. Its IUPAC name is 5-imino-6-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-imino-6-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 3494800
• Molecular Formula: C32H22N4OS
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.15
• IUPAC Name: 5-imino-6-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1\C(=Cc2cn(Cc3cccc4ccccc34)c3ccccc23)C(=O)N=C2SC=C(c3ccccc3)N21
• InChI: InChI=1S/C32H22N4OS/c33-30-27(31(37)34-32-36(30)29(20-38-32)22-10-2-1-3-11-22)17-24-19-35(28-16-7-6-15-26(24)28)18-23-13-8-12-21-9-4-5-14-25(21)23/h1-17,19-20,33H,18H2/b27-17?,33-30+
• InChIKey: FAGONWOQRBNXSG-BYKRNRKGSA-N
• XLogP: 7.15
• TPSA: 61.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 5-imino-6-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 5-imino-6-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one (CID 3494800) is 5-imino-6-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for 5-imino-6-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for 5-imino-6-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2cn(Cc3cccc4ccccc34)c3ccccc23)C(=O)N=C2SC=C(c3ccccc3)N21.

What is the InChIKey of 5-imino-6-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is FAGONWOQRBNXSG-BYKRNRKGSA-N. The full InChI is InChI=1S/C32H22N4OS/c33-30-27(31(37)34-32-36(30)29(20-38-32)22-10-2-1-3-11-22)17-24-19-35(28-16-7-6-15-26(24)28)18-23-13-8-12-21-9-4-5-14-25(21)23/h1-17,19-20,33H,18H2/b27-17?,33-30+.

What are the key properties of 5-imino-6-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?

5-imino-6-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 510.62 g/mol, XLogP of 7.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-imino-6-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3494800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).