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

C22H20FN3O4S — CID 42208588

IUPACethyl 4-[3-[2-[(4-fluorobenzoyl)amino]-1,3-thiazol-4-yl]propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCc2csc(NC(=O)c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C22H20FN3O4S/c1-2-30-21(29)15-5-9-17(10-6-15)24-19(27)12-11-18-13-31-22(25-18)26-20(28)14-3-7-16(23)8-4-14/h3-10,13H,2,11-12H2,1H3,(H,24,27)(H,25,26,28)
InChIKeyAVQZLRUABZYXCV-UHFFFAOYSA-N
MW441.48 g/mol
LogP4.28
Rot. Bonds8

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

ethyl 4-[3-[2-[(4-fluorobenzoyl)amino]-1,3-thiazol-4-yl]propanoylamino]benzoate (PubChem CID 42208588) has the molecular formula C22H20FN3O4S and a molecular weight of 441.48 g/mol. Its IUPAC name is ethyl 4-[3-[2-[(4-fluorobenzoyl)amino]-1,3-thiazol-4-yl]propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[2-[(4-fluorobenzoyl)amino]-1,3-thiazol-4-yl]propanoylamino]benzoate
PubChem CID42208588
Molecular FormulaC22H20FN3O4S
Molecular Weight441.48 g/mol
Exact Mass441.12
IUPAC Nameethyl 4-[3-[2-[(4-fluorobenzoyl)amino]-1,3-thiazol-4-yl]propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCc2csc(NC(=O)c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C22H20FN3O4S/c1-2-30-21(29)15-5-9-17(10-6-15)24-19(27)12-11-18-13-31-22(25-18)26-20(28)14-3-7-16(23)8-4-14/h3-10,13H,2,11-12H2,1H3,(H,24,27)(H,25,26,28)
InChIKeyAVQZLRUABZYXCV-UHFFFAOYSA-N
XLogP4.28
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[2-[(4-fluorobenzoyl)amino]-1,3-thiazol-4-yl]propanoylamino]benzoate?
The IUPAC name of ethyl 4-[3-[2-[(4-fluorobenzoyl)amino]-1,3-thiazol-4-yl]propanoylamino]benzoate (CID 42208588) is ethyl 4-[3-[2-[(4-fluorobenzoyl)amino]-1,3-thiazol-4-yl]propanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[3-[2-[(4-fluorobenzoyl)amino]-1,3-thiazol-4-yl]propanoylamino]benzoate?
The canonical SMILES for ethyl 4-[3-[2-[(4-fluorobenzoyl)amino]-1,3-thiazol-4-yl]propanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCc2csc(NC(=O)c3ccc(F)cc3)n2)cc1.
What is the InChIKey of ethyl 4-[3-[2-[(4-fluorobenzoyl)amino]-1,3-thiazol-4-yl]propanoylamino]benzoate?
The InChIKey is AVQZLRUABZYXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O4S/c1-2-30-21(29)15-5-9-17(10-6-15)24-19(27)12-11-18-13-31-22(25-18)26-20(28)14-3-7-16(23)8-4-14/h3-10,13H,2,11-12H2,1H3,(H,24,27)(H,25,26,28).
What are the key properties of ethyl 4-[3-[2-[(4-fluorobenzoyl)amino]-1,3-thiazol-4-yl]propanoylamino]benzoate?
ethyl 4-[3-[2-[(4-fluorobenzoyl)amino]-1,3-thiazol-4-yl]propanoylamino]benzoate has a molecular weight of 441.48 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[2-[(4-fluorobenzoyl)amino]-1,3-thiazol-4-yl]propanoylamino]benzoate is sourced from PubChem (CID 42208588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).