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

C17H14FN3O5S2 — CID 162757366

IUPAC5-fluoro-2-hydroxy-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid
SMILESCOC(=O)NCc1nc(C)c(-c2csc(-c3cc(O)c(C(=O)O)cc3F)n2)s1
InChIInChI=1S/C17H14FN3O5S2/c1-7-14(28-13(20-7)5-19-17(25)26-2)11-6-27-15(21-11)8-4-12(22)9(16(23)24)3-10(8)18/h3-4,6,22H,5H2,1-2H3,(H,19,25)(H,23,24)
InChIKeyHDJUZCWTWHCEMU-UHFFFAOYSA-N
MW423.45 g/mol
LogP3.64
Rot. Bonds5

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

5-fluoro-2-hydroxy-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid (PubChem CID 162757366) has the molecular formula C17H14FN3O5S2 and a molecular weight of 423.45 g/mol. Its IUPAC name is 5-fluoro-2-hydroxy-4-[4-[2-[(methoxycarbonylamino)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-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid
PubChem CID162757366
Molecular FormulaC17H14FN3O5S2
Molecular Weight423.45 g/mol
Exact Mass423.04
IUPAC Name5-fluoro-2-hydroxy-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid
SMILESCOC(=O)NCc1nc(C)c(-c2csc(-c3cc(O)c(C(=O)O)cc3F)n2)s1
InChIInChI=1S/C17H14FN3O5S2/c1-7-14(28-13(20-7)5-19-17(25)26-2)11-6-27-15(21-11)8-4-12(22)9(16(23)24)3-10(8)18/h3-4,6,22H,5H2,1-2H3,(H,19,25)(H,23,24)
InChIKeyHDJUZCWTWHCEMU-UHFFFAOYSA-N
XLogP3.64
TPSA121.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-hydroxy-4-[4-[2-[(methoxycarbonylamino)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-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid (CID 162757366) is 5-fluoro-2-hydroxy-4-[4-[2-[(methoxycarbonylamino)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-[(methoxycarbonylamino)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-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid is COC(=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-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is HDJUZCWTWHCEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O5S2/c1-7-14(28-13(20-7)5-19-17(25)26-2)11-6-27-15(21-11)8-4-12(22)9(16(23)24)3-10(8)18/h3-4,6,22H,5H2,1-2H3,(H,19,25)(H,23,24).
What are the key properties of 5-fluoro-2-hydroxy-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid?
5-fluoro-2-hydroxy-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 423.45 g/mol, XLogP of 3.64, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-hydroxy-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 162757366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).