N-[2-(3-chlorophenyl)ethyl]-2-[[[2-(4-iodophenoxy)acetyl]amino]methyl]-1,3-thiazole-4-carboxamide

C21H19ClIN3O3S — CID 11563067

About N-[2-(3-chlorophenyl)ethyl]-2-[[[2-(4-iodophenoxy)acetyl]amino]methyl]-1,3-thiazole-4-carboxamide

N-[2-(3-chlorophenyl)ethyl]-2-[[[2-(4-iodophenoxy)acetyl]amino]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 11563067) has the molecular formula C21H19ClIN3O3S and a molecular weight of 555.83 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)ethyl]-2-[[[2-(4-iodophenoxy)acetyl]amino]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-(3-chlorophenyl)ethyl]-2-[[[2-(4-iodophenoxy)acetyl]amino]methyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 11563067
• Molecular Formula: C21H19ClIN3O3S
• Molecular Weight: 555.83 g/mol
• Exact Mass: 554.99
• IUPAC Name: N-[2-(3-chlorophenyl)ethyl]-2-[[[2-(4-iodophenoxy)acetyl]amino]methyl]-1,3-thiazole-4-carboxamide
• SMILES: O=C(COc1ccc(I)cc1)NCc1nc(C(=O)NCCc2cccc(Cl)c2)cs1
• InChI: InChI=1S/C21H19ClIN3O3S/c22-15-3-1-2-14(10-15)8-9-24-21(28)18-13-30-20(26-18)11-25-19(27)12-29-17-6-4-16(23)5-7-17/h1-7,10,13H,8-9,11-12H2,(H,24,28)(H,25,27)
• InChIKey: SNMLNYKRFCQQPM-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.83
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)ethyl]-2-[[[2-(4-iodophenoxy)acetyl]amino]methyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[2-(3-chlorophenyl)ethyl]-2-[[[2-(4-iodophenoxy)acetyl]amino]methyl]-1,3-thiazole-4-carboxamide (CID 11563067) is N-[2-(3-chlorophenyl)ethyl]-2-[[[2-(4-iodophenoxy)acetyl]amino]methyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[2-(3-chlorophenyl)ethyl]-2-[[[2-(4-iodophenoxy)acetyl]amino]methyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[2-(3-chlorophenyl)ethyl]-2-[[[2-(4-iodophenoxy)acetyl]amino]methyl]-1,3-thiazole-4-carboxamide is O=C(COc1ccc(I)cc1)NCc1nc(C(=O)NCCc2cccc(Cl)c2)cs1.

What is the InChIKey of N-[2-(3-chlorophenyl)ethyl]-2-[[[2-(4-iodophenoxy)acetyl]amino]methyl]-1,3-thiazole-4-carboxamide?

The InChIKey is SNMLNYKRFCQQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClIN3O3S/c22-15-3-1-2-14(10-15)8-9-24-21(28)18-13-30-20(26-18)11-25-19(27)12-29-17-6-4-16(23)5-7-17/h1-7,10,13H,8-9,11-12H2,(H,24,28)(H,25,27).

What are the key properties of N-[2-(3-chlorophenyl)ethyl]-2-[[[2-(4-iodophenoxy)acetyl]amino]methyl]-1,3-thiazole-4-carboxamide?

N-[2-(3-chlorophenyl)ethyl]-2-[[[2-(4-iodophenoxy)acetyl]amino]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 555.83 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-chlorophenyl)ethyl]-2-[[[2-(4-iodophenoxy)acetyl]amino]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 11563067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).