2-[[4-[2-[4-(4-fluorophenyl)-2-nitrophenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid

C21H19FN2O5S2 — CID 59759209

IUPAC2-[[4-[2-[4-(4-fluorophenyl)-2-nitrophenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1nc(CCOc2ccc(-c3ccc(F)cc3)cc2[N+](=O)[O-])cs1)C(=O)O
InChIInChI=1S/C21H19FN2O5S2/c1-21(2,19(25)26)31-20-23-16(12-30-20)9-10-29-18-8-5-14(11-17(18)24(27)28)13-3-6-15(22)7-4-13/h3-8,11-12H,9-10H2,1-2H3,(H,25,26)
InChIKeyAKPUAWPWWBTZMY-UHFFFAOYSA-N
MW462.52 g/mol
LogP5.43
Rot. Bonds9

About 2-[[4-[2-[4-(4-fluorophenyl)-2-nitrophenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid

2-[[4-[2-[4-(4-fluorophenyl)-2-nitrophenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 59759209) has the molecular formula C21H19FN2O5S2 and a molecular weight of 462.52 g/mol. Its IUPAC name is 2-[[4-[2-[4-(4-fluorophenyl)-2-nitrophenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[2-[4-(4-fluorophenyl)-2-nitrophenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
PubChem CID59759209
Molecular FormulaC21H19FN2O5S2
Molecular Weight462.52 g/mol
Exact Mass462.07
IUPAC Name2-[[4-[2-[4-(4-fluorophenyl)-2-nitrophenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1nc(CCOc2ccc(-c3ccc(F)cc3)cc2[N+](=O)[O-])cs1)C(=O)O
InChIInChI=1S/C21H19FN2O5S2/c1-21(2,19(25)26)31-20-23-16(12-30-20)9-10-29-18-8-5-14(11-17(18)24(27)28)13-3-6-15(22)7-4-13/h3-8,11-12H,9-10H2,1-2H3,(H,25,26)
InChIKeyAKPUAWPWWBTZMY-UHFFFAOYSA-N
XLogP5.43
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.52
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[4-(4-fluorophenyl)-2-nitrophenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[4-[2-[4-(4-fluorophenyl)-2-nitrophenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (CID 59759209) is 2-[[4-[2-[4-(4-fluorophenyl)-2-nitrophenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[4-[2-[4-(4-fluorophenyl)-2-nitrophenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[4-[2-[4-(4-fluorophenyl)-2-nitrophenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is CC(C)(Sc1nc(CCOc2ccc(-c3ccc(F)cc3)cc2[N+](=O)[O-])cs1)C(=O)O.
What is the InChIKey of 2-[[4-[2-[4-(4-fluorophenyl)-2-nitrophenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is AKPUAWPWWBTZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O5S2/c1-21(2,19(25)26)31-20-23-16(12-30-20)9-10-29-18-8-5-14(11-17(18)24(27)28)13-3-6-15(22)7-4-13/h3-8,11-12H,9-10H2,1-2H3,(H,25,26).
What are the key properties of 2-[[4-[2-[4-(4-fluorophenyl)-2-nitrophenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
2-[[4-[2-[4-(4-fluorophenyl)-2-nitrophenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 462.52 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[4-(4-fluorophenyl)-2-nitrophenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 59759209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).