[2-[[(4-carboxy-2-fluorophenyl)sulfonyl-(1,3-thiazol-2-yl)amino]methyl]-5-methoxyphenyl]oxidanium

C18H16FN2O6S2+ — CID 145483632

IUPAC[2-[[(4-carboxy-2-fluorophenyl)sulfonyl-(1,3-thiazol-2-yl)amino]methyl]-5-methoxyphenyl]oxidanium
SMILESCOc1ccc(CN(c2nccs2)S(=O)(=O)c2ccc(C(=O)O)cc2F)c([OH2+])c1
InChIInChI=1S/C18H15FN2O6S2/c1-27-13-4-2-12(15(22)9-13)10-21(18-20-6-7-28-18)29(25,26)16-5-3-11(17(23)24)8-14(16)19/h2-9,22H,10H2,1H3,(H,23,24)/p+1
InChIKeyFKXPIXJNEBRLOT-UHFFFAOYSA-O
MW439.47 g/mol
LogP2.82
Rot. Bonds7

About [2-[[(4-carboxy-2-fluorophenyl)sulfonyl-(1,3-thiazol-2-yl)amino]methyl]-5-methoxyphenyl]oxidanium

[2-[[(4-carboxy-2-fluorophenyl)sulfonyl-(1,3-thiazol-2-yl)amino]methyl]-5-methoxyphenyl]oxidanium (PubChem CID 145483632) has the molecular formula C18H16FN2O6S2+ and a molecular weight of 439.47 g/mol. Its IUPAC name is [2-[[(4-carboxy-2-fluorophenyl)sulfonyl-(1,3-thiazol-2-yl)amino]methyl]-5-methoxyphenyl]oxidanium.

Molecular Properties

Compound Name[2-[[(4-carboxy-2-fluorophenyl)sulfonyl-(1,3-thiazol-2-yl)amino]methyl]-5-methoxyphenyl]oxidanium
PubChem CID145483632
Molecular FormulaC18H16FN2O6S2+
Molecular Weight439.47 g/mol
Exact Mass439.04
IUPAC Name[2-[[(4-carboxy-2-fluorophenyl)sulfonyl-(1,3-thiazol-2-yl)amino]methyl]-5-methoxyphenyl]oxidanium
SMILESCOc1ccc(CN(c2nccs2)S(=O)(=O)c2ccc(C(=O)O)cc2F)c([OH2+])c1
InChIInChI=1S/C18H15FN2O6S2/c1-27-13-4-2-12(15(22)9-13)10-21(18-20-6-7-28-18)29(25,26)16-5-3-11(17(23)24)8-14(16)19/h2-9,22H,10H2,1H3,(H,23,24)/p+1
InChIKeyFKXPIXJNEBRLOT-UHFFFAOYSA-O
XLogP2.82
TPSA119.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[(4-carboxy-2-fluorophenyl)sulfonyl-(1,3-thiazol-2-yl)amino]methyl]-5-methoxyphenyl]oxidanium?
The IUPAC name of [2-[[(4-carboxy-2-fluorophenyl)sulfonyl-(1,3-thiazol-2-yl)amino]methyl]-5-methoxyphenyl]oxidanium (CID 145483632) is [2-[[(4-carboxy-2-fluorophenyl)sulfonyl-(1,3-thiazol-2-yl)amino]methyl]-5-methoxyphenyl]oxidanium.
What is the SMILES notation for [2-[[(4-carboxy-2-fluorophenyl)sulfonyl-(1,3-thiazol-2-yl)amino]methyl]-5-methoxyphenyl]oxidanium?
The canonical SMILES for [2-[[(4-carboxy-2-fluorophenyl)sulfonyl-(1,3-thiazol-2-yl)amino]methyl]-5-methoxyphenyl]oxidanium is COc1ccc(CN(c2nccs2)S(=O)(=O)c2ccc(C(=O)O)cc2F)c([OH2+])c1.
What is the InChIKey of [2-[[(4-carboxy-2-fluorophenyl)sulfonyl-(1,3-thiazol-2-yl)amino]methyl]-5-methoxyphenyl]oxidanium?
The InChIKey is FKXPIXJNEBRLOT-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H15FN2O6S2/c1-27-13-4-2-12(15(22)9-13)10-21(18-20-6-7-28-18)29(25,26)16-5-3-11(17(23)24)8-14(16)19/h2-9,22H,10H2,1H3,(H,23,24)/p+1.
What are the key properties of [2-[[(4-carboxy-2-fluorophenyl)sulfonyl-(1,3-thiazol-2-yl)amino]methyl]-5-methoxyphenyl]oxidanium?
[2-[[(4-carboxy-2-fluorophenyl)sulfonyl-(1,3-thiazol-2-yl)amino]methyl]-5-methoxyphenyl]oxidanium has a molecular weight of 439.47 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(4-carboxy-2-fluorophenyl)sulfonyl-(1,3-thiazol-2-yl)amino]methyl]-5-methoxyphenyl]oxidanium is sourced from PubChem (CID 145483632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).