2-[4-[[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]methyl]phenyl]acetic acid

C18H15FN2O2S2 — CID 167476014

IUPAC2-[4-[[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CNSc2cnc(-c3ccc(F)cc3)s2)cc1
InChIInChI=1S/C18H15FN2O2S2/c19-15-7-5-14(6-8-15)18-20-11-17(24-18)25-21-10-13-3-1-12(2-4-13)9-16(22)23/h1-8,11,21H,9-10H2,(H,22,23)
InChIKeyJGQLDFFXIVXEAI-UHFFFAOYSA-N
MW374.46 g/mol
LogP4.37
Rot. Bonds7

About 2-[4-[[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]methyl]phenyl]acetic acid

2-[4-[[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]methyl]phenyl]acetic acid (PubChem CID 167476014) has the molecular formula C18H15FN2O2S2 and a molecular weight of 374.46 g/mol. Its IUPAC name is 2-[4-[[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]methyl]phenyl]acetic acid
PubChem CID167476014
Molecular FormulaC18H15FN2O2S2
Molecular Weight374.46 g/mol
Exact Mass374.06
IUPAC Name2-[4-[[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CNSc2cnc(-c3ccc(F)cc3)s2)cc1
InChIInChI=1S/C18H15FN2O2S2/c19-15-7-5-14(6-8-15)18-20-11-17(24-18)25-21-10-13-3-1-12(2-4-13)9-16(22)23/h1-8,11,21H,9-10H2,(H,22,23)
InChIKeyJGQLDFFXIVXEAI-UHFFFAOYSA-N
XLogP4.37
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]methyl]phenyl]acetic acid (CID 167476014) is 2-[4-[[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]methyl]phenyl]acetic acid is O=C(O)Cc1ccc(CNSc2cnc(-c3ccc(F)cc3)s2)cc1.
What is the InChIKey of 2-[4-[[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]methyl]phenyl]acetic acid?
The InChIKey is JGQLDFFXIVXEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O2S2/c19-15-7-5-14(6-8-15)18-20-11-17(24-18)25-21-10-13-3-1-12(2-4-13)9-16(22)23/h1-8,11,21H,9-10H2,(H,22,23).
What are the key properties of 2-[4-[[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]methyl]phenyl]acetic acid?
2-[4-[[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]methyl]phenyl]acetic acid has a molecular weight of 374.46 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]methyl]phenyl]acetic acid is sourced from PubChem (CID 167476014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).