methyl 4-[[2-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethylamino]-2-oxoacetyl]amino]benzoate

C21H18FN3O4S — CID 20965758

IUPACmethyl 4-[[2-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethylamino]-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(=O)NCCc2csc(-c3cccc(F)c3)n2)cc1
InChIInChI=1S/C21H18FN3O4S/c1-29-21(28)13-5-7-16(8-6-13)24-19(27)18(26)23-10-9-17-12-30-20(25-17)14-3-2-4-15(22)11-14/h2-8,11-12H,9-10H2,1H3,(H,23,26)(H,24,27)
InChIKeyJJEBPJINHANBTN-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.03
Rot. Bonds6

About methyl 4-[[2-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethylamino]-2-oxoacetyl]amino]benzoate

methyl 4-[[2-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethylamino]-2-oxoacetyl]amino]benzoate (PubChem CID 20965758) has the molecular formula C21H18FN3O4S and a molecular weight of 427.46 g/mol. Its IUPAC name is methyl 4-[[2-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethylamino]-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethylamino]-2-oxoacetyl]amino]benzoate
PubChem CID20965758
Molecular FormulaC21H18FN3O4S
Molecular Weight427.46 g/mol
Exact Mass427.10
IUPAC Namemethyl 4-[[2-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethylamino]-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(=O)NCCc2csc(-c3cccc(F)c3)n2)cc1
InChIInChI=1S/C21H18FN3O4S/c1-29-21(28)13-5-7-16(8-6-13)24-19(27)18(26)23-10-9-17-12-30-20(25-17)14-3-2-4-15(22)11-14/h2-8,11-12H,9-10H2,1H3,(H,23,26)(H,24,27)
InChIKeyJJEBPJINHANBTN-UHFFFAOYSA-N
XLogP3.03
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethylamino]-2-oxoacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethylamino]-2-oxoacetyl]amino]benzoate (CID 20965758) is methyl 4-[[2-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethylamino]-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethylamino]-2-oxoacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethylamino]-2-oxoacetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C(=O)NCCc2csc(-c3cccc(F)c3)n2)cc1.
What is the InChIKey of methyl 4-[[2-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethylamino]-2-oxoacetyl]amino]benzoate?
The InChIKey is JJEBPJINHANBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O4S/c1-29-21(28)13-5-7-16(8-6-13)24-19(27)18(26)23-10-9-17-12-30-20(25-17)14-3-2-4-15(22)11-14/h2-8,11-12H,9-10H2,1H3,(H,23,26)(H,24,27).
What are the key properties of methyl 4-[[2-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethylamino]-2-oxoacetyl]amino]benzoate?
methyl 4-[[2-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethylamino]-2-oxoacetyl]amino]benzoate has a molecular weight of 427.46 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethylamino]-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 20965758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).