[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate

C20H17FN2O4S — CID 8606831

IUPAC[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)c2csc(NCc3ccccc3)n2)cc1F
InChIInChI=1S/C20H17FN2O4S/c1-26-18-8-7-14(9-15(18)21)17(24)11-27-19(25)16-12-28-20(23-16)22-10-13-5-3-2-4-6-13/h2-9,12H,10-11H2,1H3,(H,22,23)
InChIKeyQMHUCHHBHYRTHD-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.94
Rot. Bonds8

About [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate

[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate (PubChem CID 8606831) has the molecular formula C20H17FN2O4S and a molecular weight of 400.43 g/mol. Its IUPAC name is [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
PubChem CID8606831
Molecular FormulaC20H17FN2O4S
Molecular Weight400.43 g/mol
Exact Mass400.09
IUPAC Name[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)c2csc(NCc3ccccc3)n2)cc1F
InChIInChI=1S/C20H17FN2O4S/c1-26-18-8-7-14(9-15(18)21)17(24)11-27-19(25)16-12-28-20(23-16)22-10-13-5-3-2-4-6-13/h2-9,12H,10-11H2,1H3,(H,22,23)
InChIKeyQMHUCHHBHYRTHD-UHFFFAOYSA-N
XLogP3.94
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 2-[(4-ethoxybenzoyl)amino]-1,3-thiazole-4-carboxylate
CID 2381436
ethyl 2-(4-oxo-4H-chromene-2-carboxamido)thiazole-4-carboxylate
CID 3386436
2-(4-Formylphenoxy)acetic acid [2-(4-methylanilino)-4-thiazolyl]methyl ester
CID 2127949
[2-(2,4-Dimethoxyphenyl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2706468
2-fluoro-N-[4-(phenoxymethyl)-1,3-thiazol-2-yl]benzamide
CID 4626253
N-(4-(2-((4-fluorobenzyl)amino)-2-oxoethyl)thiazol-2-yl)-4-methoxybenzamide
CID 18567955
[2-[(2-Methoxyphenyl)methylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2625519
[1-Oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-hydroxybenzoate
CID 4879957
N-(4-(2-((2,6-difluorobenzyl)amino)-2-oxoethyl)thiazol-2-yl)-4-methoxybenzamide
CID 16825902
N-[4-[1-amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]-4-methoxybenzamide
CID 49778200
N-[4-[1-amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]benzamide
CID 49792510
N-[4-[1-amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]-4-fluorobenzamide
CID 49795075

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate (CID 8606831) is [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate is COc1ccc(C(=O)COC(=O)c2csc(NCc3ccccc3)n2)cc1F.
What is the InChIKey of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is QMHUCHHBHYRTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O4S/c1-26-18-8-7-14(9-15(18)21)17(24)11-27-19(25)16-12-28-20(23-16)22-10-13-5-3-2-4-6-13/h2-9,12H,10-11H2,1H3,(H,22,23).
What are the key properties of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate?
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 400.43 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 8606831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).