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5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(4-methylpyrimidin-2-yl)oxymethyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid

C20H15FN4O4S2 — CID 162757108

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(4-methylpyrimidin-2-yl)oxymethyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid
SMILESCc1ccnc(OCc2nc(C)c(-c3csc(-c4cc(O)c(C(=O)O)cc4F)n3)s2)n1
InChIInChI=1S/C20H15FN4O4S2/c1-9-3-4-22-20(23-9)29-7-16-24-10(2)17(31-16)14-8-30-18(25-14)11-6-15(26)12(19(27)28)5-13(11)21/h3-6,8,26H,7H2,1-2H3,(H,27,28)
InChIKeyXLZDCKQISPPETF-UHFFFAOYSA-N
MW458.50 g/mol
LogP4.46
Rot. Bonds6

About 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(4-methylpyrimidin-2-yl)oxymethyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid

5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(4-methylpyrimidin-2-yl)oxymethyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid (PubChem CID 162757108) has the molecular formula C20H15FN4O4S2 and a molecular weight of 458.50 g/mol. Its IUPAC name is 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(4-methylpyrimidin-2-yl)oxymethyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(4-methylpyrimidin-2-yl)oxymethyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid
PubChem CID162757108
Molecular FormulaC20H15FN4O4S2
Molecular Weight458.50 g/mol
Exact Mass458.05
IUPAC Name5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(4-methylpyrimidin-2-yl)oxymethyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid
SMILESCc1ccnc(OCc2nc(C)c(-c3csc(-c4cc(O)c(C(=O)O)cc4F)n3)s2)n1
InChIInChI=1S/C20H15FN4O4S2/c1-9-3-4-22-20(23-9)29-7-16-24-10(2)17(31-16)14-8-30-18(25-14)11-6-15(26)12(19(27)28)5-13(11)21/h3-6,8,26H,7H2,1-2H3,(H,27,28)
InChIKeyXLZDCKQISPPETF-UHFFFAOYSA-N
XLogP4.46
TPSA118.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(4-methylpyrimidin-2-yl)oxymethyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(4-methylpyrimidin-2-yl)oxymethyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid?
The IUPAC name of 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(4-methylpyrimidin-2-yl)oxymethyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid (CID 162757108) is 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(4-methylpyrimidin-2-yl)oxymethyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid.
What is the SMILES notation for 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(4-methylpyrimidin-2-yl)oxymethyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid?
The canonical SMILES for 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(4-methylpyrimidin-2-yl)oxymethyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid is Cc1ccnc(OCc2nc(C)c(-c3csc(-c4cc(O)c(C(=O)O)cc4F)n3)s2)n1.
What is the InChIKey of 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(4-methylpyrimidin-2-yl)oxymethyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is XLZDCKQISPPETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O4S2/c1-9-3-4-22-20(23-9)29-7-16-24-10(2)17(31-16)14-8-30-18(25-14)11-6-15(26)12(19(27)28)5-13(11)21/h3-6,8,26H,7H2,1-2H3,(H,27,28).
What are the key properties of 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(4-methylpyrimidin-2-yl)oxymethyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid?
5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(4-methylpyrimidin-2-yl)oxymethyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 458.50 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(4-methylpyrimidin-2-yl)oxymethyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 162757108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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