3-[(2-iodophenyl)methylideneamino]-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine

C22H24IN3O3S — CID 23878396

About 3-[(2-iodophenyl)methylideneamino]-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine

3-[(2-iodophenyl)methylideneamino]-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine (PubChem CID 23878396) has the molecular formula C22H24IN3O3S and a molecular weight of 537.42 g/mol. Its IUPAC name is 3-[(2-iodophenyl)methylideneamino]-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 3-[(2-iodophenyl)methylideneamino]-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
• PubChem CID: 23878396
• Molecular Formula: C22H24IN3O3S
• Molecular Weight: 537.42 g/mol
• Exact Mass: 537.06
• IUPAC Name: 3-[(2-iodophenyl)methylideneamino]-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
• SMILES: COc1cc(-c2cs/c(=N\C(C)C)n2N=Cc2ccccc2I)cc(OC)c1OC
• InChI: InChI=1S/C22H24IN3O3S/c1-14(2)25-22-26(24-12-15-8-6-7-9-17(15)23)18(13-30-22)16-10-19(27-3)21(29-5)20(11-16)28-4/h6-14H,1-5H3/b24-12?,25-22-
• InChIKey: NWUXUCRJJGHHKY-SEGNWCEMSA-N
• XLogP: 5.04
• TPSA: 57.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.42
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 3-[(2-iodophenyl)methylideneamino]-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?

The IUPAC name of 3-[(2-iodophenyl)methylideneamino]-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine (CID 23878396) is 3-[(2-iodophenyl)methylideneamino]-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine.

What is the SMILES notation for 3-[(2-iodophenyl)methylideneamino]-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?

The canonical SMILES for 3-[(2-iodophenyl)methylideneamino]-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine is COc1cc(-c2cs/c(=N\C(C)C)n2N=Cc2ccccc2I)cc(OC)c1OC.

What is the InChIKey of 3-[(2-iodophenyl)methylideneamino]-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?

The InChIKey is NWUXUCRJJGHHKY-SEGNWCEMSA-N. The full InChI is InChI=1S/C22H24IN3O3S/c1-14(2)25-22-26(24-12-15-8-6-7-9-17(15)23)18(13-30-22)16-10-19(27-3)21(29-5)20(11-16)28-4/h6-14H,1-5H3/b24-12?,25-22-.

What are the key properties of 3-[(2-iodophenyl)methylideneamino]-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?

3-[(2-iodophenyl)methylideneamino]-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine has a molecular weight of 537.42 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-iodophenyl)methylideneamino]-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23878396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).