2-[2-[benzyl(nitro)carbamothioyl]-5-fluoro-4-methylphenoxy]acetic acid

C17H15FN2O5S — CID 91397101

IUPAC2-[2-[benzyl(nitro)carbamothioyl]-5-fluoro-4-methylphenoxy]acetic acid
SMILESCc1cc(C(=S)N(Cc2ccccc2)[N+](=O)[O-])c(OCC(=O)O)cc1F
InChIInChI=1S/C17H15FN2O5S/c1-11-7-13(15(8-14(11)18)25-10-16(21)22)17(26)19(20(23)24)9-12-5-3-2-4-6-12/h2-8H,9-10H2,1H3,(H,21,22)
InChIKeyOSUWKZMFLGAPCT-UHFFFAOYSA-N
MW378.38 g/mol
LogP2.97
Rot. Bonds7

About 2-[2-[benzyl(nitro)carbamothioyl]-5-fluoro-4-methylphenoxy]acetic acid

2-[2-[benzyl(nitro)carbamothioyl]-5-fluoro-4-methylphenoxy]acetic acid (PubChem CID 91397101) has the molecular formula C17H15FN2O5S and a molecular weight of 378.38 g/mol. Its IUPAC name is 2-[2-[benzyl(nitro)carbamothioyl]-5-fluoro-4-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[benzyl(nitro)carbamothioyl]-5-fluoro-4-methylphenoxy]acetic acid
PubChem CID91397101
Molecular FormulaC17H15FN2O5S
Molecular Weight378.38 g/mol
Exact Mass378.07
IUPAC Name2-[2-[benzyl(nitro)carbamothioyl]-5-fluoro-4-methylphenoxy]acetic acid
SMILESCc1cc(C(=S)N(Cc2ccccc2)[N+](=O)[O-])c(OCC(=O)O)cc1F
InChIInChI=1S/C17H15FN2O5S/c1-11-7-13(15(8-14(11)18)25-10-16(21)22)17(26)19(20(23)24)9-12-5-3-2-4-6-12/h2-8H,9-10H2,1H3,(H,21,22)
InChIKeyOSUWKZMFLGAPCT-UHFFFAOYSA-N
XLogP2.97
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-[benzyl(nitro)carbamothioyl]-5-fluoro-4-methylphenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[benzyl(nitro)carbamothioyl]-5-fluoro-4-methylphenoxy]acetic acid?
The IUPAC name of 2-[2-[benzyl(nitro)carbamothioyl]-5-fluoro-4-methylphenoxy]acetic acid (CID 91397101) is 2-[2-[benzyl(nitro)carbamothioyl]-5-fluoro-4-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-[benzyl(nitro)carbamothioyl]-5-fluoro-4-methylphenoxy]acetic acid?
The canonical SMILES for 2-[2-[benzyl(nitro)carbamothioyl]-5-fluoro-4-methylphenoxy]acetic acid is Cc1cc(C(=S)N(Cc2ccccc2)[N+](=O)[O-])c(OCC(=O)O)cc1F.
What is the InChIKey of 2-[2-[benzyl(nitro)carbamothioyl]-5-fluoro-4-methylphenoxy]acetic acid?
The InChIKey is OSUWKZMFLGAPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O5S/c1-11-7-13(15(8-14(11)18)25-10-16(21)22)17(26)19(20(23)24)9-12-5-3-2-4-6-12/h2-8H,9-10H2,1H3,(H,21,22).
What are the key properties of 2-[2-[benzyl(nitro)carbamothioyl]-5-fluoro-4-methylphenoxy]acetic acid?
2-[2-[benzyl(nitro)carbamothioyl]-5-fluoro-4-methylphenoxy]acetic acid has a molecular weight of 378.38 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[benzyl(nitro)carbamothioyl]-5-fluoro-4-methylphenoxy]acetic acid is sourced from PubChem (CID 91397101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).