N-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(9H-fluoren-9-ylsulfanyl)acetamide

C29H27N3OS — CID 3633291

About N-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(9H-fluoren-9-ylsulfanyl)acetamide

N-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(9H-fluoren-9-ylsulfanyl)acetamide (PubChem CID 3633291) has the molecular formula C29H27N3OS and a molecular weight of 465.62 g/mol. Its IUPAC name is N-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(9H-fluoren-9-ylsulfanyl)acetamide.

Molecular Properties

• Compound Name: N-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(9H-fluoren-9-ylsulfanyl)acetamide
• PubChem CID: 3633291
• Molecular Formula: C29H27N3OS
• Molecular Weight: 465.62 g/mol
• Exact Mass: 465.19
• IUPAC Name: N-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(9H-fluoren-9-ylsulfanyl)acetamide
• SMILES: Cc1cccc(-n2c(C)cc(C=NNC(=O)CSC3c4ccccc4-c4ccccc43)c2C)c1
• InChI: InChI=1S/C29H27N3OS/c1-19-9-8-10-23(15-19)32-20(2)16-22(21(32)3)17-30-31-28(33)18-34-29-26-13-6-4-11-24(26)25-12-5-7-14-27(25)29/h4-17,29H,18H2,1-3H3,(H,31,33)
• InChIKey: FLBITMDLLKGNCD-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 46.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.62
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(9H-fluoren-9-ylsulfanyl)acetamide?

The IUPAC name of N-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(9H-fluoren-9-ylsulfanyl)acetamide (CID 3633291) is N-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(9H-fluoren-9-ylsulfanyl)acetamide.

What is the SMILES notation for N-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(9H-fluoren-9-ylsulfanyl)acetamide?

The canonical SMILES for N-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(9H-fluoren-9-ylsulfanyl)acetamide is Cc1cccc(-n2c(C)cc(C=NNC(=O)CSC3c4ccccc4-c4ccccc43)c2C)c1.

What is the InChIKey of N-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(9H-fluoren-9-ylsulfanyl)acetamide?

The InChIKey is FLBITMDLLKGNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3OS/c1-19-9-8-10-23(15-19)32-20(2)16-22(21(32)3)17-30-31-28(33)18-34-29-26-13-6-4-11-24(26)25-12-5-7-14-27(25)29/h4-17,29H,18H2,1-3H3,(H,31,33).

What are the key properties of N-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(9H-fluoren-9-ylsulfanyl)acetamide?

N-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(9H-fluoren-9-ylsulfanyl)acetamide has a molecular weight of 465.62 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(9H-fluoren-9-ylsulfanyl)acetamide is sourced from PubChem (CID 3633291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).