1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

C22H21ClN4O3S — CID 16594544

About 1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one (PubChem CID 16594544) has the molecular formula C22H21ClN4O3S and a molecular weight of 456.96 g/mol. Its IUPAC name is 1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
• PubChem CID: 16594544
• Molecular Formula: C22H21ClN4O3S
• Molecular Weight: 456.96 g/mol
• Exact Mass: 456.10
• IUPAC Name: 1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
• SMILES: COc1ccc(-c2noc(CCC(=O)N3CCS/C3=N\c3cccc(Cl)c3C)n2)cc1
• InChI: InChI=1S/C22H21ClN4O3S/c1-14-17(23)4-3-5-18(14)24-22-27(12-13-31-22)20(28)11-10-19-25-21(26-30-19)15-6-8-16(29-2)9-7-15/h3-9H,10-13H2,1-2H3/b24-22-
• InChIKey: QFFDLAQPTGMOPU-GYHWCHFESA-N
• XLogP: 4.90
• TPSA: 80.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.96
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?

The IUPAC name of 1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one (CID 16594544) is 1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one.

What is the SMILES notation for 1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?

The canonical SMILES for 1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one is COc1ccc(-c2noc(CCC(=O)N3CCS/C3=N\c3cccc(Cl)c3C)n2)cc1.

What is the InChIKey of 1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?

The InChIKey is QFFDLAQPTGMOPU-GYHWCHFESA-N. The full InChI is InChI=1S/C22H21ClN4O3S/c1-14-17(23)4-3-5-18(14)24-22-27(12-13-31-22)20(28)11-10-19-25-21(26-30-19)15-6-8-16(29-2)9-7-15/h3-9H,10-13H2,1-2H3/b24-22-.

What are the key properties of 1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?

1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one has a molecular weight of 456.96 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one is sourced from PubChem (CID 16594544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).