methyl 2-fluoro-5-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]benzoate

C19H15FN2O3S2 — CID 4015356

IUPACmethyl 2-fluoro-5-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)CSc2nc(-c3ccccc3)cs2)ccc1F
InChIInChI=1S/C19H15FN2O3S2/c1-25-18(24)14-9-13(7-8-15(14)20)21-17(23)11-27-19-22-16(10-26-19)12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,21,23)
InChIKeyUMHCVSSUPXNGNE-UHFFFAOYSA-N
MW402.47 g/mol
LogP4.47
Rot. Bonds6

About methyl 2-fluoro-5-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]benzoate

methyl 2-fluoro-5-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 4015356) has the molecular formula C19H15FN2O3S2 and a molecular weight of 402.47 g/mol. Its IUPAC name is methyl 2-fluoro-5-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID4015356
Molecular FormulaC19H15FN2O3S2
Molecular Weight402.47 g/mol
Exact Mass402.05
IUPAC Namemethyl 2-fluoro-5-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)CSc2nc(-c3ccccc3)cs2)ccc1F
InChIInChI=1S/C19H15FN2O3S2/c1-25-18(24)14-9-13(7-8-15(14)20)21-17(23)11-27-19-22-16(10-26-19)12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,21,23)
InChIKeyUMHCVSSUPXNGNE-UHFFFAOYSA-N
XLogP4.47
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-fluoro-5-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]benzoate (CID 4015356) is methyl 2-fluoro-5-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-fluoro-5-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-fluoro-5-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]benzoate is COC(=O)c1cc(NC(=O)CSc2nc(-c3ccccc3)cs2)ccc1F.
What is the InChIKey of methyl 2-fluoro-5-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is UMHCVSSUPXNGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O3S2/c1-25-18(24)14-9-13(7-8-15(14)20)21-17(23)11-27-19-22-16(10-26-19)12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,21,23).
What are the key properties of methyl 2-fluoro-5-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]benzoate?
methyl 2-fluoro-5-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 402.47 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-5-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 4015356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).