N-[2-(4-fluorophenoxy)ethyl]-2-iodo-4-methyl-1,3-thiazole-5-carboxamide

C13H12FIN2O2S — CID 68648571

IUPACN-[2-(4-fluorophenoxy)ethyl]-2-iodo-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(I)sc1C(=O)NCCOc1ccc(F)cc1
InChIInChI=1S/C13H12FIN2O2S/c1-8-11(20-13(15)17-8)12(18)16-6-7-19-10-4-2-9(14)3-5-10/h2-5H,6-7H2,1H3,(H,16,18)
InChIKeyFHPWRUDIUYVXHD-UHFFFAOYSA-N
MW406.22 g/mol
LogP3.00
Rot. Bonds5

About N-[2-(4-fluorophenoxy)ethyl]-2-iodo-4-methyl-1,3-thiazole-5-carboxamide

N-[2-(4-fluorophenoxy)ethyl]-2-iodo-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 68648571) has the molecular formula C13H12FIN2O2S and a molecular weight of 406.22 g/mol. Its IUPAC name is N-[2-(4-fluorophenoxy)ethyl]-2-iodo-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenoxy)ethyl]-2-iodo-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID68648571
Molecular FormulaC13H12FIN2O2S
Molecular Weight406.22 g/mol
Exact Mass405.96
IUPAC NameN-[2-(4-fluorophenoxy)ethyl]-2-iodo-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(I)sc1C(=O)NCCOc1ccc(F)cc1
InChIInChI=1S/C13H12FIN2O2S/c1-8-11(20-13(15)17-8)12(18)16-6-7-19-10-4-2-9(14)3-5-10/h2-5H,6-7H2,1H3,(H,16,18)
InChIKeyFHPWRUDIUYVXHD-UHFFFAOYSA-N
XLogP3.00
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.22
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenoxy)ethyl]-2-iodo-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-(4-fluorophenoxy)ethyl]-2-iodo-4-methyl-1,3-thiazole-5-carboxamide (CID 68648571) is N-[2-(4-fluorophenoxy)ethyl]-2-iodo-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-(4-fluorophenoxy)ethyl]-2-iodo-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-(4-fluorophenoxy)ethyl]-2-iodo-4-methyl-1,3-thiazole-5-carboxamide is Cc1nc(I)sc1C(=O)NCCOc1ccc(F)cc1.
What is the InChIKey of N-[2-(4-fluorophenoxy)ethyl]-2-iodo-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is FHPWRUDIUYVXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FIN2O2S/c1-8-11(20-13(15)17-8)12(18)16-6-7-19-10-4-2-9(14)3-5-10/h2-5H,6-7H2,1H3,(H,16,18).
What are the key properties of N-[2-(4-fluorophenoxy)ethyl]-2-iodo-4-methyl-1,3-thiazole-5-carboxamide?
N-[2-(4-fluorophenoxy)ethyl]-2-iodo-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 406.22 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenoxy)ethyl]-2-iodo-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 68648571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).