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

C20H17FN2O5S2 — CID 56971133

IUPAC[4-[(4-fluorophenyl)methoxy]-2-[(4-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(OCc2ccc(F)cc2)cc1C(=O)Nc1nc(S(C)=O)cs1
InChIInChI=1S/C20H17FN2O5S2/c1-12(24)28-17-8-7-15(27-10-13-3-5-14(21)6-4-13)9-16(17)19(25)23-20-22-18(11-29-20)30(2)26/h3-9,11H,10H2,1-2H3,(H,22,23,25)
InChIKeyACVPXXYWQOHQDF-UHFFFAOYSA-N
MW448.50 g/mol
LogP3.78
Rot. Bonds7

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

[4-[(4-fluorophenyl)methoxy]-2-[(4-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate (PubChem CID 56971133) has the molecular formula C20H17FN2O5S2 and a molecular weight of 448.50 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)methoxy]-2-[(4-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(4-fluorophenyl)methoxy]-2-[(4-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
PubChem CID56971133
Molecular FormulaC20H17FN2O5S2
Molecular Weight448.50 g/mol
Exact Mass448.06
IUPAC Name[4-[(4-fluorophenyl)methoxy]-2-[(4-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(OCc2ccc(F)cc2)cc1C(=O)Nc1nc(S(C)=O)cs1
InChIInChI=1S/C20H17FN2O5S2/c1-12(24)28-17-8-7-15(27-10-13-3-5-14(21)6-4-13)9-16(17)19(25)23-20-22-18(11-29-20)30(2)26/h3-9,11H,10H2,1-2H3,(H,22,23,25)
InChIKeyACVPXXYWQOHQDF-UHFFFAOYSA-N
XLogP3.78
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-fluorophenyl)methoxy]-2-[(4-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
The IUPAC name of [4-[(4-fluorophenyl)methoxy]-2-[(4-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate (CID 56971133) is [4-[(4-fluorophenyl)methoxy]-2-[(4-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate.
What is the SMILES notation for [4-[(4-fluorophenyl)methoxy]-2-[(4-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
The canonical SMILES for [4-[(4-fluorophenyl)methoxy]-2-[(4-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate is CC(=O)Oc1ccc(OCc2ccc(F)cc2)cc1C(=O)Nc1nc(S(C)=O)cs1.
What is the InChIKey of [4-[(4-fluorophenyl)methoxy]-2-[(4-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
The InChIKey is ACVPXXYWQOHQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O5S2/c1-12(24)28-17-8-7-15(27-10-13-3-5-14(21)6-4-13)9-16(17)19(25)23-20-22-18(11-29-20)30(2)26/h3-9,11H,10H2,1-2H3,(H,22,23,25).
What are the key properties of [4-[(4-fluorophenyl)methoxy]-2-[(4-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
[4-[(4-fluorophenyl)methoxy]-2-[(4-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate has a molecular weight of 448.50 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluorophenyl)methoxy]-2-[(4-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate is sourced from PubChem (CID 56971133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).