methyl 3-[[2-[[(3-fluorophenyl)-methylcarbamoyl]amino]-1,3-thiazol-5-yl]oxy]benzoate

C19H16FN3O4S — CID 177198456

IUPACmethyl 3-[[2-[[(3-fluorophenyl)-methylcarbamoyl]amino]-1,3-thiazol-5-yl]oxy]benzoate
SMILESCOC(=O)c1cccc(Oc2cnc(NC(=O)N(C)c3cccc(F)c3)s2)c1
InChIInChI=1S/C19H16FN3O4S/c1-23(14-7-4-6-13(20)10-14)19(25)22-18-21-11-16(28-18)27-15-8-3-5-12(9-15)17(24)26-2/h3-11H,1-2H3,(H,21,22,25)
InChIKeyWZJAAKCYVQMTCP-UHFFFAOYSA-N
MW401.42 g/mol
LogP4.53
Rot. Bonds5

About methyl 3-[[2-[[(3-fluorophenyl)-methylcarbamoyl]amino]-1,3-thiazol-5-yl]oxy]benzoate

methyl 3-[[2-[[(3-fluorophenyl)-methylcarbamoyl]amino]-1,3-thiazol-5-yl]oxy]benzoate (PubChem CID 177198456) has the molecular formula C19H16FN3O4S and a molecular weight of 401.42 g/mol. Its IUPAC name is methyl 3-[[2-[[(3-fluorophenyl)-methylcarbamoyl]amino]-1,3-thiazol-5-yl]oxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[[(3-fluorophenyl)-methylcarbamoyl]amino]-1,3-thiazol-5-yl]oxy]benzoate
PubChem CID177198456
Molecular FormulaC19H16FN3O4S
Molecular Weight401.42 g/mol
Exact Mass401.08
IUPAC Namemethyl 3-[[2-[[(3-fluorophenyl)-methylcarbamoyl]amino]-1,3-thiazol-5-yl]oxy]benzoate
SMILESCOC(=O)c1cccc(Oc2cnc(NC(=O)N(C)c3cccc(F)c3)s2)c1
InChIInChI=1S/C19H16FN3O4S/c1-23(14-7-4-6-13(20)10-14)19(25)22-18-21-11-16(28-18)27-15-8-3-5-12(9-15)17(24)26-2/h3-11H,1-2H3,(H,21,22,25)
InChIKeyWZJAAKCYVQMTCP-UHFFFAOYSA-N
XLogP4.53
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[[(3-fluorophenyl)-methylcarbamoyl]amino]-1,3-thiazol-5-yl]oxy]benzoate?
The IUPAC name of methyl 3-[[2-[[(3-fluorophenyl)-methylcarbamoyl]amino]-1,3-thiazol-5-yl]oxy]benzoate (CID 177198456) is methyl 3-[[2-[[(3-fluorophenyl)-methylcarbamoyl]amino]-1,3-thiazol-5-yl]oxy]benzoate.
What is the SMILES notation for methyl 3-[[2-[[(3-fluorophenyl)-methylcarbamoyl]amino]-1,3-thiazol-5-yl]oxy]benzoate?
The canonical SMILES for methyl 3-[[2-[[(3-fluorophenyl)-methylcarbamoyl]amino]-1,3-thiazol-5-yl]oxy]benzoate is COC(=O)c1cccc(Oc2cnc(NC(=O)N(C)c3cccc(F)c3)s2)c1.
What is the InChIKey of methyl 3-[[2-[[(3-fluorophenyl)-methylcarbamoyl]amino]-1,3-thiazol-5-yl]oxy]benzoate?
The InChIKey is WZJAAKCYVQMTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O4S/c1-23(14-7-4-6-13(20)10-14)19(25)22-18-21-11-16(28-18)27-15-8-3-5-12(9-15)17(24)26-2/h3-11H,1-2H3,(H,21,22,25).
What are the key properties of methyl 3-[[2-[[(3-fluorophenyl)-methylcarbamoyl]amino]-1,3-thiazol-5-yl]oxy]benzoate?
methyl 3-[[2-[[(3-fluorophenyl)-methylcarbamoyl]amino]-1,3-thiazol-5-yl]oxy]benzoate has a molecular weight of 401.42 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[[(3-fluorophenyl)-methylcarbamoyl]amino]-1,3-thiazol-5-yl]oxy]benzoate is sourced from PubChem (CID 177198456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).