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

C18H14FN3O6S2 — CID 162757423

IUPAC5-fluoro-2-hydroxy-4-[4-[2-[[(2-methoxy-2-oxoacetyl)amino]methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid
SMILESCOC(=O)C(=O)NCc1nc(C)c(-c2csc(-c3cc(O)c(C(=O)O)cc3F)n2)s1
InChIInChI=1S/C18H14FN3O6S2/c1-7-14(30-13(21-7)5-20-15(24)18(27)28-2)11-6-29-16(22-11)8-4-12(23)9(17(25)26)3-10(8)19/h3-4,6,23H,5H2,1-2H3,(H,20,24)(H,25,26)
InChIKeyPXYWMCRSSMJPCI-UHFFFAOYSA-N
MW451.46 g/mol
LogP2.57
Rot. Bonds5

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

5-fluoro-2-hydroxy-4-[4-[2-[[(2-methoxy-2-oxoacetyl)amino]methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid (PubChem CID 162757423) has the molecular formula C18H14FN3O6S2 and a molecular weight of 451.46 g/mol. Its IUPAC name is 5-fluoro-2-hydroxy-4-[4-[2-[[(2-methoxy-2-oxoacetyl)amino]methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-hydroxy-4-[4-[2-[[(2-methoxy-2-oxoacetyl)amino]methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid
PubChem CID162757423
Molecular FormulaC18H14FN3O6S2
Molecular Weight451.46 g/mol
Exact Mass451.03
IUPAC Name5-fluoro-2-hydroxy-4-[4-[2-[[(2-methoxy-2-oxoacetyl)amino]methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid
SMILESCOC(=O)C(=O)NCc1nc(C)c(-c2csc(-c3cc(O)c(C(=O)O)cc3F)n2)s1
InChIInChI=1S/C18H14FN3O6S2/c1-7-14(30-13(21-7)5-20-15(24)18(27)28-2)11-6-29-16(22-11)8-4-12(23)9(17(25)26)3-10(8)19/h3-4,6,23H,5H2,1-2H3,(H,20,24)(H,25,26)
InChIKeyPXYWMCRSSMJPCI-UHFFFAOYSA-N
XLogP2.57
TPSA138.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[2-[[(2-methoxy-2-oxoacetyl)amino]methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid?
The IUPAC name of 5-fluoro-2-hydroxy-4-[4-[2-[[(2-methoxy-2-oxoacetyl)amino]methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid (CID 162757423) is 5-fluoro-2-hydroxy-4-[4-[2-[[(2-methoxy-2-oxoacetyl)amino]methyl]-4-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-[2-[[(2-methoxy-2-oxoacetyl)amino]methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid?
The canonical SMILES for 5-fluoro-2-hydroxy-4-[4-[2-[[(2-methoxy-2-oxoacetyl)amino]methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid is COC(=O)C(=O)NCc1nc(C)c(-c2csc(-c3cc(O)c(C(=O)O)cc3F)n2)s1.
What is the InChIKey of 5-fluoro-2-hydroxy-4-[4-[2-[[(2-methoxy-2-oxoacetyl)amino]methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is PXYWMCRSSMJPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O6S2/c1-7-14(30-13(21-7)5-20-15(24)18(27)28-2)11-6-29-16(22-11)8-4-12(23)9(17(25)26)3-10(8)19/h3-4,6,23H,5H2,1-2H3,(H,20,24)(H,25,26).
What are the key properties of 5-fluoro-2-hydroxy-4-[4-[2-[[(2-methoxy-2-oxoacetyl)amino]methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid?
5-fluoro-2-hydroxy-4-[4-[2-[[(2-methoxy-2-oxoacetyl)amino]methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 451.46 g/mol, XLogP of 2.57, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-hydroxy-4-[4-[2-[[(2-methoxy-2-oxoacetyl)amino]methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 162757423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).