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

C17H13FN4O5S2 — CID 162757151

IUPAC5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(oxamoylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid
SMILESCc1nc(CNC(=O)C(N)=O)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1
InChIInChI=1S/C17H13FN4O5S2/c1-6-13(29-12(21-6)4-20-15(25)14(19)24)10-5-28-16(22-10)7-3-11(23)8(17(26)27)2-9(7)18/h2-3,5,23H,4H2,1H3,(H2,19,24)(H,20,25)(H,26,27)
InChIKeySLJOXZWRRVTVJC-UHFFFAOYSA-N
MW436.45 g/mol
LogP1.89
Rot. Bonds5

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

5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(oxamoylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid (PubChem CID 162757151) has the molecular formula C17H13FN4O5S2 and a molecular weight of 436.45 g/mol. Its IUPAC name is 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(oxamoylamino)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-[(oxamoylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid
PubChem CID162757151
Molecular FormulaC17H13FN4O5S2
Molecular Weight436.45 g/mol
Exact Mass436.03
IUPAC Name5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(oxamoylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid
SMILESCc1nc(CNC(=O)C(N)=O)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1
InChIInChI=1S/C17H13FN4O5S2/c1-6-13(29-12(21-6)4-20-15(25)14(19)24)10-5-28-16(22-10)7-3-11(23)8(17(26)27)2-9(7)18/h2-3,5,23H,4H2,1H3,(H2,19,24)(H,20,25)(H,26,27)
InChIKeySLJOXZWRRVTVJC-UHFFFAOYSA-N
XLogP1.89
TPSA155.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(oxamoylamino)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-[(oxamoylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid (CID 162757151) is 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(oxamoylamino)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-[(oxamoylamino)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-[(oxamoylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid is Cc1nc(CNC(=O)C(N)=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-[(oxamoylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is SLJOXZWRRVTVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O5S2/c1-6-13(29-12(21-6)4-20-15(25)14(19)24)10-5-28-16(22-10)7-3-11(23)8(17(26)27)2-9(7)18/h2-3,5,23H,4H2,1H3,(H2,19,24)(H,20,25)(H,26,27).
What are the key properties of 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(oxamoylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid?
5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(oxamoylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 436.45 g/mol, XLogP of 1.89, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-hydroxy-4-[4-[4-methyl-2-[(oxamoylamino)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 162757151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).