methyl 4-[[2-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]acetyl]amino]benzoate

C19H16FN3O3S — CID 27377849

IUPACmethyl 4-[[2-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cc2csc(Nc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C19H16FN3O3S/c1-26-18(25)12-2-6-14(7-3-12)21-17(24)10-16-11-27-19(23-16)22-15-8-4-13(20)5-9-15/h2-9,11H,10H2,1H3,(H,21,24)(H,22,23)
InChIKeyYUWFSHNVQLCDOB-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.99
Rot. Bonds6

About methyl 4-[[2-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]acetyl]amino]benzoate

methyl 4-[[2-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]acetyl]amino]benzoate (PubChem CID 27377849) has the molecular formula C19H16FN3O3S and a molecular weight of 385.42 g/mol. Its IUPAC name is methyl 4-[[2-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]acetyl]amino]benzoate
PubChem CID27377849
Molecular FormulaC19H16FN3O3S
Molecular Weight385.42 g/mol
Exact Mass385.09
IUPAC Namemethyl 4-[[2-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cc2csc(Nc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C19H16FN3O3S/c1-26-18(25)12-2-6-14(7-3-12)21-17(24)10-16-11-27-19(23-16)22-15-8-4-13(20)5-9-15/h2-9,11H,10H2,1H3,(H,21,24)(H,22,23)
InChIKeyYUWFSHNVQLCDOB-UHFFFAOYSA-N
XLogP3.99
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]acetyl]amino]benzoate (CID 27377849) is methyl 4-[[2-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)Cc2csc(Nc3ccc(F)cc3)n2)cc1.
What is the InChIKey of methyl 4-[[2-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]acetyl]amino]benzoate?
The InChIKey is YUWFSHNVQLCDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O3S/c1-26-18(25)12-2-6-14(7-3-12)21-17(24)10-16-11-27-19(23-16)22-15-8-4-13(20)5-9-15/h2-9,11H,10H2,1H3,(H,21,24)(H,22,23).
What are the key properties of methyl 4-[[2-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]acetyl]amino]benzoate?
methyl 4-[[2-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]acetyl]amino]benzoate has a molecular weight of 385.42 g/mol, XLogP of 3.99, 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-(4-fluoroanilino)-1,3-thiazol-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 27377849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).