ethyl 4-[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propanoylamino]benzoate

C21H19FN2O3S — CID 110333071

IUPACethyl 4-[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCc2csc(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C21H19FN2O3S/c1-2-27-21(26)15-5-9-17(10-6-15)23-19(25)12-11-18-13-28-20(24-18)14-3-7-16(22)8-4-14/h3-10,13H,2,11-12H2,1H3,(H,23,25)
InChIKeyCVNUNMAQPBKPGK-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.70
Rot. Bonds7

About ethyl 4-[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propanoylamino]benzoate

ethyl 4-[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propanoylamino]benzoate (PubChem CID 110333071) has the molecular formula C21H19FN2O3S and a molecular weight of 398.46 g/mol. Its IUPAC name is ethyl 4-[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propanoylamino]benzoate
PubChem CID110333071
Molecular FormulaC21H19FN2O3S
Molecular Weight398.46 g/mol
Exact Mass398.11
IUPAC Nameethyl 4-[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCc2csc(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C21H19FN2O3S/c1-2-27-21(26)15-5-9-17(10-6-15)23-19(25)12-11-18-13-28-20(24-18)14-3-7-16(22)8-4-14/h3-10,13H,2,11-12H2,1H3,(H,23,25)
InChIKeyCVNUNMAQPBKPGK-UHFFFAOYSA-N
XLogP4.70
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-acetylphenyl)-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]propanamide
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ethyl 4-[3-[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]propanoylamino]benzoate
CID 46354368
ethyl 4-[[3-[2-(4-fluorophenyl)ethylamino]-3-oxopropanoyl]amino]benzoate
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N-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]-3-ethoxypropanamide
CID 43320222
ethyl 4-[3-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]propanoylamino]benzoate
CID 27454070
4-[3-[2-[(4-fluorobenzoyl)amino]-1,3-thiazol-4-yl]propanoylamino]benzamide
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N-(4-chlorophenyl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)propanamide
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ethyl N-[2-[2-(4-acetamidophenyl)-1,3-thiazol-4-yl]ethyl]carbamate
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ethyl 4-[[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate
CID 22195938
methyl 3-[3-(2-pyridin-4-yl-1,3-thiazol-4-yl)propanoylamino]benzoate
CID 110330071
ethyl 4-[3-(7-fluoro-2-oxo-1H-quinolin-3-yl)propanoylamino]benzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propanoylamino]benzoate?
The IUPAC name of ethyl 4-[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propanoylamino]benzoate (CID 110333071) is ethyl 4-[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propanoylamino]benzoate?
The canonical SMILES for ethyl 4-[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCc2csc(-c3ccc(F)cc3)n2)cc1.
What is the InChIKey of ethyl 4-[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propanoylamino]benzoate?
The InChIKey is CVNUNMAQPBKPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3S/c1-2-27-21(26)15-5-9-17(10-6-15)23-19(25)12-11-18-13-28-20(24-18)14-3-7-16(22)8-4-14/h3-10,13H,2,11-12H2,1H3,(H,23,25).
What are the key properties of ethyl 4-[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propanoylamino]benzoate?
ethyl 4-[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propanoylamino]benzoate has a molecular weight of 398.46 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propanoylamino]benzoate is sourced from PubChem (CID 110333071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).