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

C33H25N5O2S — CID 6533057

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

(6Z)-5-imino-2-[(2-methylphenoxy)methyl]-6-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 6533057) has the molecular formula C33H25N5O2S and a molecular weight of 555.66 g/mol. Its IUPAC name is (6Z)-5-imino-2-[(2-methylphenoxy)methyl]-6-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6Z)-5-imino-2-[(2-methylphenoxy)methyl]-6-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 6533057
• Molecular Formula: C33H25N5O2S
• Molecular Weight: 555.66 g/mol
• Exact Mass: 555.17
• IUPAC Name: (6Z)-5-imino-2-[(2-methylphenoxy)methyl]-6-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C/c2cn(Cc3cccc4ccccc34)c3ccccc23)/C(=O)N=C2SC(COc3ccccc3C)=NN2/1
• InChI: InChI=1S/C33H25N5O2S/c1-21-9-2-7-16-29(21)40-20-30-36-38-31(34)27(32(39)35-33(38)41-30)17-24-19-37(28-15-6-5-14-26(24)28)18-23-12-8-11-22-10-3-4-13-25(22)23/h2-17,19,34H,18,20H2,1H3/b27-17-,34-31-
• InChIKey: RHKUEVDLZKZDEF-BHVNOFQDSA-N
• XLogP: 6.85
• TPSA: 83.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.66
LogP ≤ 5	6.85
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': '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-2-[(2-methylphenoxy)methyl]-6-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6Z)-5-imino-2-[(2-methylphenoxy)methyl]-6-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 6533057) is (6Z)-5-imino-2-[(2-methylphenoxy)methyl]-6-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for (6Z)-5-imino-2-[(2-methylphenoxy)methyl]-6-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2cn(Cc3cccc4ccccc34)c3ccccc23)/C(=O)N=C2SC(COc3ccccc3C)=NN2/1.

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

The InChIKey is RHKUEVDLZKZDEF-BHVNOFQDSA-N. The full InChI is InChI=1S/C33H25N5O2S/c1-21-9-2-7-16-29(21)40-20-30-36-38-31(34)27(32(39)35-33(38)41-30)17-24-19-37(28-15-6-5-14-26(24)28)18-23-12-8-11-22-10-3-4-13-25(22)23/h2-17,19,34H,18,20H2,1H3/b27-17-,34-31-.

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

(6Z)-5-imino-2-[(2-methylphenoxy)methyl]-6-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 555.66 g/mol, XLogP of 6.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-5-imino-2-[(2-methylphenoxy)methyl]-6-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 6533057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).