[4-[(4-fluorophenyl)methoxy]-2-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate

C20H17FN2O6S2 — CID 50905293

IUPAC[4-[(4-fluorophenyl)methoxy]-2-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(OCc2ccc(F)cc2)cc1C(=O)Nc1nc(S(C)(=O)=O)cs1
InChIInChI=1S/C20H17FN2O6S2/c1-12(24)29-17-8-7-15(28-10-13-3-5-14(21)6-4-13)9-16(17)19(25)23-20-22-18(11-30-20)31(2,26)27/h3-9,11H,10H2,1-2H3,(H,22,23,25)
InChIKeyCEJXRINQVRVEGU-UHFFFAOYSA-N
MW464.50 g/mol
LogP3.44
Rot. Bonds7

About [4-[(4-fluorophenyl)methoxy]-2-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate

[4-[(4-fluorophenyl)methoxy]-2-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate (PubChem CID 50905293) has the molecular formula C20H17FN2O6S2 and a molecular weight of 464.50 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)methoxy]-2-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(4-fluorophenyl)methoxy]-2-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
PubChem CID50905293
Molecular FormulaC20H17FN2O6S2
Molecular Weight464.50 g/mol
Exact Mass464.05
IUPAC Name[4-[(4-fluorophenyl)methoxy]-2-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(OCc2ccc(F)cc2)cc1C(=O)Nc1nc(S(C)(=O)=O)cs1
InChIInChI=1S/C20H17FN2O6S2/c1-12(24)29-17-8-7-15(28-10-13-3-5-14(21)6-4-13)9-16(17)19(25)23-20-22-18(11-30-20)31(2,26)27/h3-9,11H,10H2,1-2H3,(H,22,23,25)
InChIKeyCEJXRINQVRVEGU-UHFFFAOYSA-N
XLogP3.44
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[(4-fluorophenyl)methoxy]-2-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate 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 [4-[(4-fluorophenyl)methoxy]-2-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
The IUPAC name of [4-[(4-fluorophenyl)methoxy]-2-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate (CID 50905293) is [4-[(4-fluorophenyl)methoxy]-2-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate.
What is the SMILES notation for [4-[(4-fluorophenyl)methoxy]-2-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
The canonical SMILES for [4-[(4-fluorophenyl)methoxy]-2-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate is CC(=O)Oc1ccc(OCc2ccc(F)cc2)cc1C(=O)Nc1nc(S(C)(=O)=O)cs1.
What is the InChIKey of [4-[(4-fluorophenyl)methoxy]-2-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
The InChIKey is CEJXRINQVRVEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O6S2/c1-12(24)29-17-8-7-15(28-10-13-3-5-14(21)6-4-13)9-16(17)19(25)23-20-22-18(11-30-20)31(2,26)27/h3-9,11H,10H2,1-2H3,(H,22,23,25).
What are the key properties of [4-[(4-fluorophenyl)methoxy]-2-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
[4-[(4-fluorophenyl)methoxy]-2-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate has a molecular weight of 464.50 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluorophenyl)methoxy]-2-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate is sourced from PubChem (CID 50905293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).