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

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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Related Compounds

US20230348450, Example 204
CID 162757015
US20230348450, Example 137
CID 162757055
US20230348450, Example 146
CID 162757085
US20230348450, Example 140
CID 162757094
US20230348450, Example 118
CID 162757100
US20230348450, Example 149
CID 162757156
US20230348450, Example 192
CID 162757159
US20230348450, Example 228
CID 162757200
US20230348450, Example 132
CID 162757216
US20230348450, Example 163
CID 162757232
US20230348450, Example 131
CID 162757282
US20230348450, Example 144
CID 162757298

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).