propyl 3-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate

C21H19FN2O3S — CID 108801151

IUPACpropyl 3-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate
SMILESCCCOC(=O)c1cccc(NC(=O)c2sc(-c3ccc(F)cc3)nc2C)c1
InChIInChI=1S/C21H19FN2O3S/c1-3-11-27-21(26)15-5-4-6-17(12-15)24-19(25)18-13(2)23-20(28-18)14-7-9-16(22)10-8-14/h4-10,12H,3,11H2,1-2H3,(H,24,25)
InChIKeyGVWTZHGQAQEPKM-UHFFFAOYSA-N
MW398.46 g/mol
LogP5.08
Rot. Bonds6

About propyl 3-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate

propyl 3-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate (PubChem CID 108801151) has the molecular formula C21H19FN2O3S and a molecular weight of 398.46 g/mol. Its IUPAC name is propyl 3-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 3-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate
PubChem CID108801151
Molecular FormulaC21H19FN2O3S
Molecular Weight398.46 g/mol
Exact Mass398.11
IUPAC Namepropyl 3-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate
SMILESCCCOC(=O)c1cccc(NC(=O)c2sc(-c3ccc(F)cc3)nc2C)c1
InChIInChI=1S/C21H19FN2O3S/c1-3-11-27-21(26)15-5-4-6-17(12-15)24-19(25)18-13(2)23-20(28-18)14-7-9-16(22)10-8-14/h4-10,12H,3,11H2,1-2H3,(H,24,25)
InChIKeyGVWTZHGQAQEPKM-UHFFFAOYSA-N
XLogP5.08
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.46
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze propyl 3-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate with MolForge

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Related Compounds

2-(4-fluorophenyl)-N-(3-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 78823798
[2-(3-ethylanilino)-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8512455
2-methylpropyl 4-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate
CID 108788246
N-[3-(cyclopropylcarbamoyl)phenyl]-2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 24506420
N-[4-(carbamoylamino)phenyl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 33153477
2-(4-fluorophenyl)-N-(4-hexoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 108788224
2-(4-fluorophenyl)-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55624281
N-[3-(diethylcarbamoyl)phenyl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 46547307
2-[(4-fluorophenyl)methyl]-N-[3-(2-methoxyethoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55878596
N-(2-ethoxyphenyl)-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 9192368
N-[3-fluoro-4-[(R)-methylsulfinyl]phenyl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 99817225
N-(3-acetylphenyl)-4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 9078887

Frequently Asked Questions

What is the IUPAC name of propyl 3-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate?
The IUPAC name of propyl 3-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate (CID 108801151) is propyl 3-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate.
What is the SMILES notation for propyl 3-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate?
The canonical SMILES for propyl 3-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate is CCCOC(=O)c1cccc(NC(=O)c2sc(-c3ccc(F)cc3)nc2C)c1.
What is the InChIKey of propyl 3-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate?
The InChIKey is GVWTZHGQAQEPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3S/c1-3-11-27-21(26)15-5-4-6-17(12-15)24-19(25)18-13(2)23-20(28-18)14-7-9-16(22)10-8-14/h4-10,12H,3,11H2,1-2H3,(H,24,25).
What are the key properties of propyl 3-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate?
propyl 3-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate has a molecular weight of 398.46 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate is sourced from PubChem (CID 108801151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).