[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-iodobenzoate

C18H12FIN2O3S — CID 2409334

IUPAC[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-iodobenzoate
SMILESO=C(COC(=O)c1cccc(I)c1)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C18H12FIN2O3S/c19-13-6-4-11(5-7-13)15-10-26-18(21-15)22-16(23)9-25-17(24)12-2-1-3-14(20)8-12/h1-8,10H,9H2,(H,21,22,23)
InChIKeyGSWUXTGYQKPZSG-UHFFFAOYSA-N
MW482.27 g/mol
LogP4.35
Rot. Bonds5

About [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-iodobenzoate

[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-iodobenzoate (PubChem CID 2409334) has the molecular formula C18H12FIN2O3S and a molecular weight of 482.27 g/mol. Its IUPAC name is [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-iodobenzoate.

Molecular Properties

Compound Name[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-iodobenzoate
PubChem CID2409334
Molecular FormulaC18H12FIN2O3S
Molecular Weight482.27 g/mol
Exact Mass481.96
IUPAC Name[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-iodobenzoate
SMILESO=C(COC(=O)c1cccc(I)c1)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C18H12FIN2O3S/c19-13-6-4-11(5-7-13)15-10-26-18(21-15)22-16(23)9-25-17(24)12-2-1-3-14(20)8-12/h1-8,10H,9H2,(H,21,22,23)
InChIKeyGSWUXTGYQKPZSG-UHFFFAOYSA-N
XLogP4.35
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.27
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]ethyl] 4-fluorobenzoate
CID 23988138
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 23768958
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
CID 23987147
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 2095406
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 8606412
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-nitrobenzoate
CID 7768587
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 8661242
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2,4,5-trimethylfuran-3-carboxylate
CID 18204805
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4692630
2-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 1133114
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23943644
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(4-phenylphenoxy)acetamide
CID 19178667

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-iodobenzoate?
The IUPAC name of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-iodobenzoate (CID 2409334) is [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-iodobenzoate.
What is the SMILES notation for [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-iodobenzoate?
The canonical SMILES for [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-iodobenzoate is O=C(COC(=O)c1cccc(I)c1)Nc1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-iodobenzoate?
The InChIKey is GSWUXTGYQKPZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FIN2O3S/c19-13-6-4-11(5-7-13)15-10-26-18(21-15)22-16(23)9-25-17(24)12-2-1-3-14(20)8-12/h1-8,10H,9H2,(H,21,22,23).
What are the key properties of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-iodobenzoate?
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-iodobenzoate has a molecular weight of 482.27 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-iodobenzoate is sourced from PubChem (CID 2409334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).