2-[4-(2-imidazol-1-ylethyl)phenyl]-4-methyl-N-methylidene-1,3-thiazole-5-carboxamide;1-methylpyrazole;molecular iodine;2-phenyl-1,3-oxazole

C30H29I2N7O2S — CID 91415746

About 2-[4-(2-imidazol-1-ylethyl)phenyl]-4-methyl-N-methylidene-1,3-thiazole-5-carboxamide;1-methylpyrazole;molecular iodine;2-phenyl-1,3-oxazole

2-[4-(2-imidazol-1-ylethyl)phenyl]-4-methyl-N-methylidene-1,3-thiazole-5-carboxamide;1-methylpyrazole;molecular iodine;2-phenyl-1,3-oxazole (PubChem CID 91415746) has the molecular formula C30H29I2N7O2S and a molecular weight of 805.48 g/mol. Its IUPAC name is 2-[4-(2-imidazol-1-ylethyl)phenyl]-4-methyl-N-methylidene-1,3-thiazole-5-carboxamide;1-methylpyrazole;molecular iodine;2-phenyl-1,3-oxazole.

Molecular Properties

• Compound Name: 2-[4-(2-imidazol-1-ylethyl)phenyl]-4-methyl-N-methylidene-1,3-thiazole-5-carboxamide;1-methylpyrazole;molecular iodine;2-phenyl-1,3-oxazole
• PubChem CID: 91415746
• Molecular Formula: C30H29I2N7O2S
• Molecular Weight: 805.48 g/mol
• Exact Mass: 805.02
• IUPAC Name: 2-[4-(2-imidazol-1-ylethyl)phenyl]-4-methyl-N-methylidene-1,3-thiazole-5-carboxamide;1-methylpyrazole;molecular iodine;2-phenyl-1,3-oxazole
• SMILES: C=NC(=O)c1sc(-c2ccc(CCn3ccnc3)cc2)nc1C.Cn1cccn1.II.c1ccc(-c2ncco2)cc1
• InChI: InChI=1S/C17H16N4OS.C9H7NO.C4H6N2.I2/c1-12-15(16(22)18-2)23-17(20-12)14-5-3-13(4-6-14)7-9-21-10-8-19-11-21;1-2-4-8(5-3-1)9-10-6-7-11-9;1-6-4-2-3-5-6;1-2/h3-6,8,10-11H,2,7,9H2,1H3;1-7H;2-4H,1H3
• InChIKey: MFYXVTAWANDJLH-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 103.99 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.48
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-imidazol-1-ylethyl)phenyl]-4-methyl-N-methylidene-1,3-thiazole-5-carboxamide;1-methylpyrazole;molecular iodine;2-phenyl-1,3-oxazole?

The IUPAC name of 2-[4-(2-imidazol-1-ylethyl)phenyl]-4-methyl-N-methylidene-1,3-thiazole-5-carboxamide;1-methylpyrazole;molecular iodine;2-phenyl-1,3-oxazole (CID 91415746) is 2-[4-(2-imidazol-1-ylethyl)phenyl]-4-methyl-N-methylidene-1,3-thiazole-5-carboxamide;1-methylpyrazole;molecular iodine;2-phenyl-1,3-oxazole.

What is the SMILES notation for 2-[4-(2-imidazol-1-ylethyl)phenyl]-4-methyl-N-methylidene-1,3-thiazole-5-carboxamide;1-methylpyrazole;molecular iodine;2-phenyl-1,3-oxazole?

The canonical SMILES for 2-[4-(2-imidazol-1-ylethyl)phenyl]-4-methyl-N-methylidene-1,3-thiazole-5-carboxamide;1-methylpyrazole;molecular iodine;2-phenyl-1,3-oxazole is C=NC(=O)c1sc(-c2ccc(CCn3ccnc3)cc2)nc1C.Cn1cccn1.II.c1ccc(-c2ncco2)cc1.

What is the InChIKey of 2-[4-(2-imidazol-1-ylethyl)phenyl]-4-methyl-N-methylidene-1,3-thiazole-5-carboxamide;1-methylpyrazole;molecular iodine;2-phenyl-1,3-oxazole?

The InChIKey is MFYXVTAWANDJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS.C9H7NO.C4H6N2.I2/c1-12-15(16(22)18-2)23-17(20-12)14-5-3-13(4-6-14)7-9-21-10-8-19-11-21;1-2-4-8(5-3-1)9-10-6-7-11-9;1-6-4-2-3-5-6;1-2/h3-6,8,10-11H,2,7,9H2,1H3;1-7H;2-4H,1H3;.

What are the key properties of 2-[4-(2-imidazol-1-ylethyl)phenyl]-4-methyl-N-methylidene-1,3-thiazole-5-carboxamide;1-methylpyrazole;molecular iodine;2-phenyl-1,3-oxazole?

2-[4-(2-imidazol-1-ylethyl)phenyl]-4-methyl-N-methylidene-1,3-thiazole-5-carboxamide;1-methylpyrazole;molecular iodine;2-phenyl-1,3-oxazole has a molecular weight of 805.48 g/mol, XLogP of 7.93, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-imidazol-1-ylethyl)phenyl]-4-methyl-N-methylidene-1,3-thiazole-5-carboxamide;1-methylpyrazole;molecular iodine;2-phenyl-1,3-oxazole is sourced from PubChem (CID 91415746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).