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

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

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

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Related Compounds

US20230348450, Example 10
CID 162757345
US20230348450, Example 5
CID 162757366
US20230348450, Example 220
CID 162757025
US20230348450, Example 135
CID 162757036
US20230348450, Example 114
CID 162757067
US20230348450, Example 194
CID 162757076
US20230348450, Example 127
CID 162757082
US20230348450, Example 198
CID 162757089
US20230348450, Example 169
CID 162757104
US20230348450, Example 191
CID 162757136
US20230348450, Example 141
CID 162757148
US20230348450, Example 202
CID 162757151

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).