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

C19H13FN4O4S2 — CID 162757258

IUPAC5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(2-oxopyrimidin-1-yl)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid
SMILESCc1nc(Cn2cccnc2=O)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1
InChIInChI=1S/C19H13FN4O4S2/c1-9-16(30-15(22-9)7-24-4-2-3-21-19(24)28)13-8-29-17(23-13)10-6-14(25)11(18(26)27)5-12(10)20/h2-6,8,25H,7H2,1H3,(H,26,27)
InChIKeyUJALXUISUYCRCM-UHFFFAOYSA-N
MW444.47 g/mol
LogP3.39
Rot. Bonds5

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

5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(2-oxopyrimidin-1-yl)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid (PubChem CID 162757258) has the molecular formula C19H13FN4O4S2 and a molecular weight of 444.47 g/mol. Its IUPAC name is 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(2-oxopyrimidin-1-yl)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(2-oxopyrimidin-1-yl)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid
PubChem CID162757258
Molecular FormulaC19H13FN4O4S2
Molecular Weight444.47 g/mol
Exact Mass444.04
IUPAC Name5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(2-oxopyrimidin-1-yl)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid
SMILESCc1nc(Cn2cccnc2=O)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1
InChIInChI=1S/C19H13FN4O4S2/c1-9-16(30-15(22-9)7-24-4-2-3-21-19(24)28)13-8-29-17(23-13)10-6-14(25)11(18(26)27)5-12(10)20/h2-6,8,25H,7H2,1H3,(H,26,27)
InChIKeyUJALXUISUYCRCM-UHFFFAOYSA-N
XLogP3.39
TPSA118.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

US20230348450, Example 7
CID 162757174
US20230348450, Example 8
CID 162757213
US20230348450, Example 10
CID 162757345
US20230348450, Example 5
CID 162757366
US20230348450, Example 217
CID 162757010
US20230348450, Example 199
CID 162757024
US20230348450, Example 220
CID 162757025
US20230348450, Example 255
CID 162757035
US20230348450, Example 135
CID 162757036
US20230348450, Example 259
CID 162757046
US20230348450, Example 137
CID 162757055
US20230348450, Example 114
CID 162757067

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(2-oxopyrimidin-1-yl)methyl]-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-[(2-oxopyrimidin-1-yl)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid (CID 162757258) is 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(2-oxopyrimidin-1-yl)methyl]-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-[(2-oxopyrimidin-1-yl)methyl]-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-[(2-oxopyrimidin-1-yl)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid is Cc1nc(Cn2cccnc2=O)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1.
What is the InChIKey of 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(2-oxopyrimidin-1-yl)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is UJALXUISUYCRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN4O4S2/c1-9-16(30-15(22-9)7-24-4-2-3-21-19(24)28)13-8-29-17(23-13)10-6-14(25)11(18(26)27)5-12(10)20/h2-6,8,25H,7H2,1H3,(H,26,27).
What are the key properties of 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(2-oxopyrimidin-1-yl)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid?
5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(2-oxopyrimidin-1-yl)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 444.47 g/mol, XLogP of 3.39, 5 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-[(2-oxopyrimidin-1-yl)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 162757258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).