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

C16H13FN4O5S2 — CID 162757213

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

IUPAC5-fluoro-2-hydroxy-4-[3-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,2,4-thiadiazol-5-yl]benzoic acid
SMILESCOC(=O)NCc1nc(C)c(-c2nsc(-c3cc(O)c(C(=O)O)cc3F)n2)s1
InChIInChI=1S/C16H13FN4O5S2/c1-6-12(27-11(19-6)5-18-16(25)26-2)13-20-14(28-21-13)7-4-10(22)8(15(23)24)3-9(7)17/h3-4,22H,5H2,1-2H3,(H,18,25)(H,23,24)
InChIKeyXGFXHRRJJLFROY-UHFFFAOYSA-N
MW424.44 g/mol
LogP3.04
Rot. Bonds5

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

5-fluoro-2-hydroxy-4-[3-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,2,4-thiadiazol-5-yl]benzoic acid (PubChem CID 162757213) has the molecular formula C16H13FN4O5S2 and a molecular weight of 424.44 g/mol. Its IUPAC name is 5-fluoro-2-hydroxy-4-[3-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,2,4-thiadiazol-5-yl]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-hydroxy-4-[3-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,2,4-thiadiazol-5-yl]benzoic acid
PubChem CID162757213
Molecular FormulaC16H13FN4O5S2
Molecular Weight424.44 g/mol
Exact Mass424.03
IUPAC Name5-fluoro-2-hydroxy-4-[3-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,2,4-thiadiazol-5-yl]benzoic acid
SMILESCOC(=O)NCc1nc(C)c(-c2nsc(-c3cc(O)c(C(=O)O)cc3F)n2)s1
InChIInChI=1S/C16H13FN4O5S2/c1-6-12(27-11(19-6)5-18-16(25)26-2)13-20-14(28-21-13)7-4-10(22)8(15(23)24)3-9(7)17/h3-4,22H,5H2,1-2H3,(H,18,25)(H,23,24)
InChIKeyXGFXHRRJJLFROY-UHFFFAOYSA-N
XLogP3.04
TPSA134.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-hydroxy-4-[3-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,2,4-thiadiazol-5-yl]benzoic acid?
The IUPAC name of 5-fluoro-2-hydroxy-4-[3-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,2,4-thiadiazol-5-yl]benzoic acid (CID 162757213) is 5-fluoro-2-hydroxy-4-[3-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,2,4-thiadiazol-5-yl]benzoic acid.
What is the SMILES notation for 5-fluoro-2-hydroxy-4-[3-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,2,4-thiadiazol-5-yl]benzoic acid?
The canonical SMILES for 5-fluoro-2-hydroxy-4-[3-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,2,4-thiadiazol-5-yl]benzoic acid is COC(=O)NCc1nc(C)c(-c2nsc(-c3cc(O)c(C(=O)O)cc3F)n2)s1.
What is the InChIKey of 5-fluoro-2-hydroxy-4-[3-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,2,4-thiadiazol-5-yl]benzoic acid?
The InChIKey is XGFXHRRJJLFROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O5S2/c1-6-12(27-11(19-6)5-18-16(25)26-2)13-20-14(28-21-13)7-4-10(22)8(15(23)24)3-9(7)17/h3-4,22H,5H2,1-2H3,(H,18,25)(H,23,24).
What are the key properties of 5-fluoro-2-hydroxy-4-[3-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,2,4-thiadiazol-5-yl]benzoic acid?
5-fluoro-2-hydroxy-4-[3-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,2,4-thiadiazol-5-yl]benzoic acid has a molecular weight of 424.44 g/mol, XLogP of 3.04, 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-[3-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,2,4-thiadiazol-5-yl]benzoic acid is sourced from PubChem (CID 162757213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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