5-[(4-fluorophenyl)methoxy]-2-hydroxy-N-(5-methylsulfinyl-1,3-thiazol-2-yl)benzamide;[2-[(4-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate

C31H27FN4O8S4 — CID 87428153

IUPAC5-[(4-fluorophenyl)methoxy]-2-hydroxy-N-(5-methylsulfinyl-1,3-thiazol-2-yl)benzamide;[2-[(4-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)Nc1nc(S(C)=O)cs1.CS(=O)c1cnc(NC(=O)c2cc(OCc3ccc(F)cc3)ccc2O)s1
InChIInChI=1S/C18H15FN2O4S2.C13H12N2O4S2/c1-27(24)16-9-20-18(26-16)21-17(23)14-8-13(6-7-15(14)22)25-10-11-2-4-12(19)5-3-11;1-8(16)19-10-6-4-3-5-9(10)12(17)15-13-14-11(7-20-13)21(2)18/h2-9,22H,10H2,1H3,(H,20,21,23);3-7H,1-2H3,(H,14,15,17)
InChIKeyNXPWXZBWVBEKBZ-UHFFFAOYSA-N
MW730.84 g/mol
LogP5.61
Rot. Bonds10

About 5-[(4-fluorophenyl)methoxy]-2-hydroxy-N-(5-methylsulfinyl-1,3-thiazol-2-yl)benzamide;[2-[(4-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate

5-[(4-fluorophenyl)methoxy]-2-hydroxy-N-(5-methylsulfinyl-1,3-thiazol-2-yl)benzamide;[2-[(4-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate (PubChem CID 87428153) has the molecular formula C31H27FN4O8S4 and a molecular weight of 730.84 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methoxy]-2-hydroxy-N-(5-methylsulfinyl-1,3-thiazol-2-yl)benzamide;[2-[(4-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methoxy]-2-hydroxy-N-(5-methylsulfinyl-1,3-thiazol-2-yl)benzamide;[2-[(4-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
PubChem CID87428153
Molecular FormulaC31H27FN4O8S4
Molecular Weight730.84 g/mol
Exact Mass730.07
IUPAC Name5-[(4-fluorophenyl)methoxy]-2-hydroxy-N-(5-methylsulfinyl-1,3-thiazol-2-yl)benzamide;[2-[(4-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)Nc1nc(S(C)=O)cs1.CS(=O)c1cnc(NC(=O)c2cc(OCc3ccc(F)cc3)ccc2O)s1
InChIInChI=1S/C18H15FN2O4S2.C13H12N2O4S2/c1-27(24)16-9-20-18(26-16)21-17(23)14-8-13(6-7-15(14)22)25-10-11-2-4-12(19)5-3-11;1-8(16)19-10-6-4-3-5-9(10)12(17)15-13-14-11(7-20-13)21(2)18/h2-9,22H,10H2,1H3,(H,20,21,23);3-7H,1-2H3,(H,14,15,17)
InChIKeyNXPWXZBWVBEKBZ-UHFFFAOYSA-N
XLogP5.61
TPSA173.88 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500730.84
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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 5-[(4-fluorophenyl)methoxy]-2-hydroxy-N-(5-methylsulfinyl-1,3-thiazol-2-yl)benzamide;[2-[(4-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
The IUPAC name of 5-[(4-fluorophenyl)methoxy]-2-hydroxy-N-(5-methylsulfinyl-1,3-thiazol-2-yl)benzamide;[2-[(4-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate (CID 87428153) is 5-[(4-fluorophenyl)methoxy]-2-hydroxy-N-(5-methylsulfinyl-1,3-thiazol-2-yl)benzamide;[2-[(4-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate.
What is the SMILES notation for 5-[(4-fluorophenyl)methoxy]-2-hydroxy-N-(5-methylsulfinyl-1,3-thiazol-2-yl)benzamide;[2-[(4-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
The canonical SMILES for 5-[(4-fluorophenyl)methoxy]-2-hydroxy-N-(5-methylsulfinyl-1,3-thiazol-2-yl)benzamide;[2-[(4-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate is CC(=O)Oc1ccccc1C(=O)Nc1nc(S(C)=O)cs1.CS(=O)c1cnc(NC(=O)c2cc(OCc3ccc(F)cc3)ccc2O)s1.
What is the InChIKey of 5-[(4-fluorophenyl)methoxy]-2-hydroxy-N-(5-methylsulfinyl-1,3-thiazol-2-yl)benzamide;[2-[(4-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
The InChIKey is NXPWXZBWVBEKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O4S2.C13H12N2O4S2/c1-27(24)16-9-20-18(26-16)21-17(23)14-8-13(6-7-15(14)22)25-10-11-2-4-12(19)5-3-11;1-8(16)19-10-6-4-3-5-9(10)12(17)15-13-14-11(7-20-13)21(2)18/h2-9,22H,10H2,1H3,(H,20,21,23);3-7H,1-2H3,(H,14,15,17).
What are the key properties of 5-[(4-fluorophenyl)methoxy]-2-hydroxy-N-(5-methylsulfinyl-1,3-thiazol-2-yl)benzamide;[2-[(4-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
5-[(4-fluorophenyl)methoxy]-2-hydroxy-N-(5-methylsulfinyl-1,3-thiazol-2-yl)benzamide;[2-[(4-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate has a molecular weight of 730.84 g/mol, XLogP of 5.61, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methoxy]-2-hydroxy-N-(5-methylsulfinyl-1,3-thiazol-2-yl)benzamide;[2-[(4-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate is sourced from PubChem (CID 87428153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).