(2-ethoxyphenyl) 2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylate

C20H18FNO3S — CID 55667253

IUPAC(2-ethoxyphenyl) 2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOc1ccccc1OC(=O)c1sc(Cc2ccc(F)cc2)nc1C
InChIInChI=1S/C20H18FNO3S/c1-3-24-16-6-4-5-7-17(16)25-20(23)19-13(2)22-18(26-19)12-14-8-10-15(21)11-9-14/h4-11H,3,12H2,1-2H3
InChIKeyLPGKZWQCVFEBRO-UHFFFAOYSA-N
MW371.43 g/mol
LogP4.80
Rot. Bonds6

About (2-ethoxyphenyl) 2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylate

(2-ethoxyphenyl) 2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 55667253) has the molecular formula C20H18FNO3S and a molecular weight of 371.43 g/mol. Its IUPAC name is (2-ethoxyphenyl) 2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name(2-ethoxyphenyl) 2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID55667253
Molecular FormulaC20H18FNO3S
Molecular Weight371.43 g/mol
Exact Mass371.10
IUPAC Name(2-ethoxyphenyl) 2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOc1ccccc1OC(=O)c1sc(Cc2ccc(F)cc2)nc1C
InChIInChI=1S/C20H18FNO3S/c1-3-24-16-6-4-5-7-17(16)25-20(23)19-13(2)22-18(26-19)12-14-8-10-15(21)11-9-14/h4-11H,3,12H2,1-2H3
InChIKeyLPGKZWQCVFEBRO-UHFFFAOYSA-N
XLogP4.80
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-benzyl-4-methyl-1,3-thiazole-5-carboxylate
CID 7454215
2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 47183801
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 46626343
2-[(2-ethoxyphenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 4980798
ethyl 2-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 68982830
N-(2-ethoxyphenyl)-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 9192368
1-[2-[(4-ethylphenyl)methyl]-4-methyl-1,3-thiazol-5-yl]ethanone
CID 82121319
methyl 2-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 113288023
(2S,3S)-2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylpentanoic acid
CID 119194046
2-benzyl-N'-[2-(4-fluorophenoxy)propanoyl]-4-methyl-1,3-thiazole-5-carbohydrazide
CID 46429594
2-[(4-fluorophenyl)methyl]-N-[3-(2-methoxyethoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55878596
2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-methylpropanoic acid
CID 119187590

Frequently Asked Questions

What is the IUPAC name of (2-ethoxyphenyl) 2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of (2-ethoxyphenyl) 2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylate (CID 55667253) is (2-ethoxyphenyl) 2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for (2-ethoxyphenyl) 2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for (2-ethoxyphenyl) 2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylate is CCOc1ccccc1OC(=O)c1sc(Cc2ccc(F)cc2)nc1C.
What is the InChIKey of (2-ethoxyphenyl) 2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is LPGKZWQCVFEBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO3S/c1-3-24-16-6-4-5-7-17(16)25-20(23)19-13(2)22-18(26-19)12-14-8-10-15(21)11-9-14/h4-11H,3,12H2,1-2H3.
What are the key properties of (2-ethoxyphenyl) 2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylate?
(2-ethoxyphenyl) 2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 371.43 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxyphenyl) 2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 55667253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).