(E)-N-(2-iodophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide

C20H17IN2O2S — CID 16590459

About (E)-N-(2-iodophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide

(E)-N-(2-iodophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (PubChem CID 16590459) has the molecular formula C20H17IN2O2S and a molecular weight of 476.34 g/mol. Its IUPAC name is (E)-N-(2-iodophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(2-iodophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
• PubChem CID: 16590459
• Molecular Formula: C20H17IN2O2S
• Molecular Weight: 476.34 g/mol
• Exact Mass: 476.01
• IUPAC Name: (E)-N-(2-iodophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
• SMILES: Cc1nc(COc2cccc(/C=C/C(=O)Nc3ccccc3I)c2)cs1
• InChI: InChI=1S/C20H17IN2O2S/c1-14-22-16(13-26-14)12-25-17-6-4-5-15(11-17)9-10-20(24)23-19-8-3-2-7-18(19)21/h2-11,13H,12H2,1H3,(H,23,24)/b10-9+
• InChIKey: SVXIHRPLIGUEJD-MDZDMXLPSA-N
• XLogP: 5.29
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.34
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-iodophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?

The IUPAC name of (E)-N-(2-iodophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (CID 16590459) is (E)-N-(2-iodophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-(2-iodophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-(2-iodophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is Cc1nc(COc2cccc(/C=C/C(=O)Nc3ccccc3I)c2)cs1.

What is the InChIKey of (E)-N-(2-iodophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?

The InChIKey is SVXIHRPLIGUEJD-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H17IN2O2S/c1-14-22-16(13-26-14)12-25-17-6-4-5-15(11-17)9-10-20(24)23-19-8-3-2-7-18(19)21/h2-11,13H,12H2,1H3,(H,23,24)/b10-9+.

What are the key properties of (E)-N-(2-iodophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?

(E)-N-(2-iodophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide has a molecular weight of 476.34 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(2-iodophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 16590459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).