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

C18H15FN2O5S2 — CID 162757227

IUPAC5-fluoro-2-hydroxy-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]thiophen-2-yl]benzoic acid
SMILESCOC(=O)NCc1nc(C)c(-c2csc(-c3cc(O)c(C(=O)O)cc3F)c2)s1
InChIInChI=1S/C18H15FN2O5S2/c1-8-16(28-15(21-8)6-20-18(25)26-2)9-3-14(27-7-9)10-5-13(22)11(17(23)24)4-12(10)19/h3-5,7,22H,6H2,1-2H3,(H,20,25)(H,23,24)
InChIKeyLRYUFYBIFLPQTG-UHFFFAOYSA-N
MW422.46 g/mol
LogP4.25
Rot. Bonds5

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

5-fluoro-2-hydroxy-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]thiophen-2-yl]benzoic acid (PubChem CID 162757227) has the molecular formula C18H15FN2O5S2 and a molecular weight of 422.46 g/mol. Its IUPAC name is 5-fluoro-2-hydroxy-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]thiophen-2-yl]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-hydroxy-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]thiophen-2-yl]benzoic acid
PubChem CID162757227
Molecular FormulaC18H15FN2O5S2
Molecular Weight422.46 g/mol
Exact Mass422.04
IUPAC Name5-fluoro-2-hydroxy-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]thiophen-2-yl]benzoic acid
SMILESCOC(=O)NCc1nc(C)c(-c2csc(-c3cc(O)c(C(=O)O)cc3F)c2)s1
InChIInChI=1S/C18H15FN2O5S2/c1-8-16(28-15(21-8)6-20-18(25)26-2)9-3-14(27-7-9)10-5-13(22)11(17(23)24)4-12(10)19/h3-5,7,22H,6H2,1-2H3,(H,20,25)(H,23,24)
InChIKeyLRYUFYBIFLPQTG-UHFFFAOYSA-N
XLogP4.25
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 54.25
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-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]thiophen-2-yl]benzoic acid?
The IUPAC name of 5-fluoro-2-hydroxy-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]thiophen-2-yl]benzoic acid (CID 162757227) is 5-fluoro-2-hydroxy-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]thiophen-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]thiophen-2-yl]benzoic acid?
The canonical SMILES for 5-fluoro-2-hydroxy-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]thiophen-2-yl]benzoic acid is COC(=O)NCc1nc(C)c(-c2csc(-c3cc(O)c(C(=O)O)cc3F)c2)s1.
What is the InChIKey of 5-fluoro-2-hydroxy-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]thiophen-2-yl]benzoic acid?
The InChIKey is LRYUFYBIFLPQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O5S2/c1-8-16(28-15(21-8)6-20-18(25)26-2)9-3-14(27-7-9)10-5-13(22)11(17(23)24)4-12(10)19/h3-5,7,22H,6H2,1-2H3,(H,20,25)(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]thiophen-2-yl]benzoic acid?
5-fluoro-2-hydroxy-4-[4-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]thiophen-2-yl]benzoic acid has a molecular weight of 422.46 g/mol, XLogP of 4.25, 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-[2-[(methoxycarbonylamino)methyl]-4-methyl-1,3-thiazol-5-yl]thiophen-2-yl]benzoic acid is sourced from PubChem (CID 162757227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).