5-fluoro-2-hydroxy-4-[4-[6-[(methoxycarbonylamino)methyl]-3-pyridinyl]-1,3-thiazol-2-yl]benzoic acid

C18H14FN3O5S — CID 162757099

IUPAC5-fluoro-2-hydroxy-4-[4-[6-[(methoxycarbonylamino)methyl]-3-pyridinyl]-1,3-thiazol-2-yl]benzoic acid
SMILESCOC(=O)NCc1ccc(-c2csc(-c3cc(O)c(C(=O)O)cc3F)n2)cn1
InChIInChI=1S/C18H14FN3O5S/c1-27-18(26)21-7-10-3-2-9(6-20-10)14-8-28-16(22-14)11-5-15(23)12(17(24)25)4-13(11)19/h2-6,8,23H,7H2,1H3,(H,21,26)(H,24,25)
InChIKeyIZZKCMSMCWXDCF-UHFFFAOYSA-N
MW403.39 g/mol
LogP3.27
Rot. Bonds5

About 5-fluoro-2-hydroxy-4-[4-[6-[(methoxycarbonylamino)methyl]-3-pyridinyl]-1,3-thiazol-2-yl]benzoic acid

5-fluoro-2-hydroxy-4-[4-[6-[(methoxycarbonylamino)methyl]-3-pyridinyl]-1,3-thiazol-2-yl]benzoic acid (PubChem CID 162757099) has the molecular formula C18H14FN3O5S and a molecular weight of 403.39 g/mol. Its IUPAC name is 5-fluoro-2-hydroxy-4-[4-[6-[(methoxycarbonylamino)methyl]-3-pyridinyl]-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-hydroxy-4-[4-[6-[(methoxycarbonylamino)methyl]-3-pyridinyl]-1,3-thiazol-2-yl]benzoic acid
PubChem CID162757099
Molecular FormulaC18H14FN3O5S
Molecular Weight403.39 g/mol
Exact Mass403.06
IUPAC Name5-fluoro-2-hydroxy-4-[4-[6-[(methoxycarbonylamino)methyl]-3-pyridinyl]-1,3-thiazol-2-yl]benzoic acid
SMILESCOC(=O)NCc1ccc(-c2csc(-c3cc(O)c(C(=O)O)cc3F)n2)cn1
InChIInChI=1S/C18H14FN3O5S/c1-27-18(26)21-7-10-3-2-9(6-20-10)14-8-28-16(22-14)11-5-15(23)12(17(24)25)4-13(11)19/h2-6,8,23H,7H2,1H3,(H,21,26)(H,24,25)
InChIKeyIZZKCMSMCWXDCF-UHFFFAOYSA-N
XLogP3.27
TPSA121.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-hydroxy-4-[4-[6-[(methoxycarbonylamino)methyl]-3-pyridinyl]-1,3-thiazol-2-yl]benzoic acid?
The IUPAC name of 5-fluoro-2-hydroxy-4-[4-[6-[(methoxycarbonylamino)methyl]-3-pyridinyl]-1,3-thiazol-2-yl]benzoic acid (CID 162757099) is 5-fluoro-2-hydroxy-4-[4-[6-[(methoxycarbonylamino)methyl]-3-pyridinyl]-1,3-thiazol-2-yl]benzoic acid.
What is the SMILES notation for 5-fluoro-2-hydroxy-4-[4-[6-[(methoxycarbonylamino)methyl]-3-pyridinyl]-1,3-thiazol-2-yl]benzoic acid?
The canonical SMILES for 5-fluoro-2-hydroxy-4-[4-[6-[(methoxycarbonylamino)methyl]-3-pyridinyl]-1,3-thiazol-2-yl]benzoic acid is COC(=O)NCc1ccc(-c2csc(-c3cc(O)c(C(=O)O)cc3F)n2)cn1.
What is the InChIKey of 5-fluoro-2-hydroxy-4-[4-[6-[(methoxycarbonylamino)methyl]-3-pyridinyl]-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is IZZKCMSMCWXDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O5S/c1-27-18(26)21-7-10-3-2-9(6-20-10)14-8-28-16(22-14)11-5-15(23)12(17(24)25)4-13(11)19/h2-6,8,23H,7H2,1H3,(H,21,26)(H,24,25).
What are the key properties of 5-fluoro-2-hydroxy-4-[4-[6-[(methoxycarbonylamino)methyl]-3-pyridinyl]-1,3-thiazol-2-yl]benzoic acid?
5-fluoro-2-hydroxy-4-[4-[6-[(methoxycarbonylamino)methyl]-3-pyridinyl]-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 403.39 g/mol, XLogP of 3.27, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-hydroxy-4-[4-[6-[(methoxycarbonylamino)methyl]-3-pyridinyl]-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 162757099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).