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

C27H23FN2O3S — CID 138690924

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

2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 138690924) has the molecular formula C27H23FN2O3S and a molecular weight of 474.56 g/mol. Its IUPAC name is 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]acetamide
• PubChem CID: 138690924
• Molecular Formula: C27H23FN2O3S
• Molecular Weight: 474.56 g/mol
• Exact Mass: 474.14
• IUPAC Name: 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]acetamide
• SMILES: CC1=C(CC(=O)N/N=C\c2ccc(O)cc2)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1
• InChI: InChI=1S/C27H23FN2O3S/c1-17-24(13-18-5-10-22(11-6-18)34(2)33)23-12-7-20(28)14-26(23)25(17)15-27(32)30-29-16-19-3-8-21(31)9-4-19/h3-14,16,31H,15H2,1-2H3,(H,30,32)/b24-13-,29-16-
• InChIKey: MRDBHRASEFADKO-RPJXGSBUSA-N
• XLogP: 5.14
• TPSA: 78.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.56
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[(Z)-(4-hydroxyphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]acetamide (CID 138690924) is 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]acetamide.

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

The canonical SMILES for 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]acetamide is CC1=C(CC(=O)N/N=C\c2ccc(O)cc2)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-[(Z)-(4-hydroxyphenyl)methylideneamino]acetamide?

The InChIKey is MRDBHRASEFADKO-RPJXGSBUSA-N. The full InChI is InChI=1S/C27H23FN2O3S/c1-17-24(13-18-5-10-22(11-6-18)34(2)33)23-12-7-20(28)14-26(23)25(17)15-27(32)30-29-16-19-3-8-21(31)9-4-19/h3-14,16,31H,15H2,1-2H3,(H,30,32)/b24-13-,29-16-.

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

2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 474.56 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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-[(Z)-(4-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 138690924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).