2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide

C27H22FN3O4S — CID 138690919

About 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide

2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide (PubChem CID 138690919) has the molecular formula C27H22FN3O4S and a molecular weight of 503.56 g/mol. Its IUPAC name is 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
• PubChem CID: 138690919
• Molecular Formula: C27H22FN3O4S
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.13
• IUPAC Name: 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
• SMILES: CC1=C(CC(=O)N/N=C/c2ccccc2[N+](=O)[O-])c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1
• InChI: InChI=1S/C27H22FN3O4S/c1-17-23(13-18-7-10-21(11-8-18)36(2)35)22-12-9-20(28)14-25(22)24(17)15-27(32)30-29-16-19-5-3-4-6-26(19)31(33)34/h3-14,16H,15H2,1-2H3,(H,30,32)/b23-13-,29-16+
• InChIKey: XSNVLURAIYXDPY-URNHUXSQSA-N
• XLogP: 5.34
• TPSA: 101.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide?

The IUPAC name of 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide (CID 138690919) is 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide.

What is the SMILES notation for 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide?

The canonical SMILES for 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide is CC1=C(CC(=O)N/N=C/c2ccccc2[N+](=O)[O-])c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1.

What is the InChIKey of 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide?

The InChIKey is XSNVLURAIYXDPY-URNHUXSQSA-N. The full InChI is InChI=1S/C27H22FN3O4S/c1-17-23(13-18-7-10-21(11-8-18)36(2)35)22-12-9-20(28)14-25(22)24(17)15-27(32)30-29-16-19-5-3-4-6-26(19)31(33)34/h3-14,16H,15H2,1-2H3,(H,30,32)/b23-13-,29-16+.

What are the key properties of 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide?

2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide has a molecular weight of 503.56 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 138690919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).