[1-(2-fluorophenyl)-2-oxo-2-(2-phenylethylamino)ethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate

C20H15Cl2FN2O3S — CID 3220402

IUPAC[1-(2-fluorophenyl)-2-oxo-2-(2-phenylethylamino)ethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate
SMILESO=C(OC(C(=O)NCCc1ccccc1)c1ccccc1F)c1nsc(Cl)c1Cl
InChIInChI=1S/C20H15Cl2FN2O3S/c21-15-16(25-29-18(15)22)20(27)28-17(13-8-4-5-9-14(13)23)19(26)24-11-10-12-6-2-1-3-7-12/h1-9,17H,10-11H2,(H,24,26)
InChIKeyPWIZCZSVMZEHFW-UHFFFAOYSA-N
MW453.32 g/mol
LogP4.85
Rot. Bonds7

About [1-(2-fluorophenyl)-2-oxo-2-(2-phenylethylamino)ethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate

[1-(2-fluorophenyl)-2-oxo-2-(2-phenylethylamino)ethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate (PubChem CID 3220402) has the molecular formula C20H15Cl2FN2O3S and a molecular weight of 453.32 g/mol. Its IUPAC name is [1-(2-fluorophenyl)-2-oxo-2-(2-phenylethylamino)ethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate.

Molecular Properties

Compound Name[1-(2-fluorophenyl)-2-oxo-2-(2-phenylethylamino)ethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate
PubChem CID3220402
Molecular FormulaC20H15Cl2FN2O3S
Molecular Weight453.32 g/mol
Exact Mass452.02
IUPAC Name[1-(2-fluorophenyl)-2-oxo-2-(2-phenylethylamino)ethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate
SMILESO=C(OC(C(=O)NCCc1ccccc1)c1ccccc1F)c1nsc(Cl)c1Cl
InChIInChI=1S/C20H15Cl2FN2O3S/c21-15-16(25-29-18(15)22)20(27)28-17(13-8-4-5-9-14(13)23)19(26)24-11-10-12-6-2-1-3-7-12/h1-9,17H,10-11H2,(H,24,26)
InChIKeyPWIZCZSVMZEHFW-UHFFFAOYSA-N
XLogP4.85
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.32
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(2-fluorophenyl)-2-oxo-2-(2-phenylethylamino)ethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate with MolForge

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Related Compounds

[1-(4-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate
CID 3220415
[(2S)-1-(benzylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate
CID 1470335
[(1R)-2-(benzylamino)-1-(2-fluorophenyl)-2-oxoethyl] thiophene-2-carboxylate
CID 1470265
2-amino-2-(2-hydroxyphenyl)-N-(2-phenylethyl)acetamide;hydrochloride
CID 67642182
2-methyl-N-(2-phenylethyl)propanamide;dihydrochloride
CID 174557988
[(1S)-1-(2-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl] thiophene-2-carboxylate
CID 1470267
(2R)-2-(dimethylamino)-2-(2-fluorophenyl)-N-[2-(4-hydroxyphenyl)ethyl]acetamide
CID 97187682
[2,4,5-triacetyloxy-1,6-dioxo-1,6-bis(2-phenylethylamino)hexan-3-yl] acetate
CID 4863601
2-[(2-fluorophenyl)methyl]-N-(2-phenylethyl)benzamide
CID 174954311
(2S)-2-hydroxy-2-phenyl-N-(2-phenylethyl)acetamide
CID 26793852
(2S)-2-amino-3-phenyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]propanamide;hydrochloride
CID 119288372
[(1S)-1-(2-chlorophenyl)ethyl]-[2-oxo-2-(2-phenylethylamino)ethyl]azanium
CID 9307031

Frequently Asked Questions

What is the IUPAC name of [1-(2-fluorophenyl)-2-oxo-2-(2-phenylethylamino)ethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate?
The IUPAC name of [1-(2-fluorophenyl)-2-oxo-2-(2-phenylethylamino)ethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate (CID 3220402) is [1-(2-fluorophenyl)-2-oxo-2-(2-phenylethylamino)ethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate.
What is the SMILES notation for [1-(2-fluorophenyl)-2-oxo-2-(2-phenylethylamino)ethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate?
The canonical SMILES for [1-(2-fluorophenyl)-2-oxo-2-(2-phenylethylamino)ethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate is O=C(OC(C(=O)NCCc1ccccc1)c1ccccc1F)c1nsc(Cl)c1Cl.
What is the InChIKey of [1-(2-fluorophenyl)-2-oxo-2-(2-phenylethylamino)ethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate?
The InChIKey is PWIZCZSVMZEHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2FN2O3S/c21-15-16(25-29-18(15)22)20(27)28-17(13-8-4-5-9-14(13)23)19(26)24-11-10-12-6-2-1-3-7-12/h1-9,17H,10-11H2,(H,24,26).
What are the key properties of [1-(2-fluorophenyl)-2-oxo-2-(2-phenylethylamino)ethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate?
[1-(2-fluorophenyl)-2-oxo-2-(2-phenylethylamino)ethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate has a molecular weight of 453.32 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluorophenyl)-2-oxo-2-(2-phenylethylamino)ethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate is sourced from PubChem (CID 3220402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).