[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate

C21H18FN3O4S — CID 3672384

IUPAC[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate
SMILESCC(OC(=O)CNC(=O)c1ccccc1F)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C21H18FN3O4S/c1-13(29-18(26)11-23-20(28)15-9-5-6-10-16(15)22)19(27)25-21-24-17(12-30-21)14-7-3-2-4-8-14/h2-10,12-13H,11H2,1H3,(H,23,28)(H,24,25,27)
InChIKeyTUZWQJMFVZGGIB-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.25
Rot. Bonds7

About [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate

[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate (PubChem CID 3672384) has the molecular formula C21H18FN3O4S and a molecular weight of 427.46 g/mol. Its IUPAC name is [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate.

Molecular Properties

Compound Name[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate
PubChem CID3672384
Molecular FormulaC21H18FN3O4S
Molecular Weight427.46 g/mol
Exact Mass427.10
IUPAC Name[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate
SMILESCC(OC(=O)CNC(=O)c1ccccc1F)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C21H18FN3O4S/c1-13(29-18(26)11-23-20(28)15-9-5-6-10-16(15)22)19(27)25-21-24-17(12-30-21)14-7-3-2-4-8-14/h2-10,12-13H,11H2,1H3,(H,23,28)(H,24,25,27)
InChIKeyTUZWQJMFVZGGIB-UHFFFAOYSA-N
XLogP3.25
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate?
The IUPAC name of [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate (CID 3672384) is [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate.
What is the SMILES notation for [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate?
The canonical SMILES for [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate is CC(OC(=O)CNC(=O)c1ccccc1F)C(=O)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate?
The InChIKey is TUZWQJMFVZGGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O4S/c1-13(29-18(26)11-23-20(28)15-9-5-6-10-16(15)22)19(27)25-21-24-17(12-30-21)14-7-3-2-4-8-14/h2-10,12-13H,11H2,1H3,(H,23,28)(H,24,25,27).
What are the key properties of [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate?
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate has a molecular weight of 427.46 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate is sourced from PubChem (CID 3672384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).