1-methoxypropan-2-yl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfanylamino]-2-hydroxybenzoate

C23H22FNO5S — CID 130370038

IUPAC1-methoxypropan-2-yl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfanylamino]-2-hydroxybenzoate
SMILESCOCC(C)OC(=O)c1ccc(NSc2cccc(-c3cc(F)ccc3O)c2)cc1O
InChIInChI=1S/C23H22FNO5S/c1-14(13-29-2)30-23(28)19-8-7-17(12-22(19)27)25-31-18-5-3-4-15(10-18)20-11-16(24)6-9-21(20)26/h3-12,14,25-27H,13H2,1-2H3
InChIKeyFMSGVSHHSKGCAT-UHFFFAOYSA-N
MW443.50 g/mol
LogP5.21
Rot. Bonds8

About 1-methoxypropan-2-yl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfanylamino]-2-hydroxybenzoate

1-methoxypropan-2-yl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfanylamino]-2-hydroxybenzoate (PubChem CID 130370038) has the molecular formula C23H22FNO5S and a molecular weight of 443.50 g/mol. Its IUPAC name is 1-methoxypropan-2-yl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfanylamino]-2-hydroxybenzoate.

Molecular Properties

Compound Name1-methoxypropan-2-yl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfanylamino]-2-hydroxybenzoate
PubChem CID130370038
Molecular FormulaC23H22FNO5S
Molecular Weight443.50 g/mol
Exact Mass443.12
IUPAC Name1-methoxypropan-2-yl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfanylamino]-2-hydroxybenzoate
SMILESCOCC(C)OC(=O)c1ccc(NSc2cccc(-c3cc(F)ccc3O)c2)cc1O
InChIInChI=1S/C23H22FNO5S/c1-14(13-29-2)30-23(28)19-8-7-17(12-22(19)27)25-31-18-5-3-4-15(10-18)20-11-16(24)6-9-21(20)26/h3-12,14,25-27H,13H2,1-2H3
InChIKeyFMSGVSHHSKGCAT-UHFFFAOYSA-N
XLogP5.21
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-hydroxy-4-[[3-(2-methylphenyl)phenyl]sulfanylamino]benzoate
CID 130370076
methyl 2-hydroxy-4-[[3-[4-(trifluoromethoxy)phenyl]phenyl]sulfanylamino]benzoate
CID 130370061
4-(5-fluoro-2-hydroxyphenyl)-2-methoxybenzoic acid
CID 53225720
methyl 5-fluoro-2-(1-methoxypropan-2-ylamino)benzoate
CID 62536813
1-(3-fluorophenoxy)propan-2-yl 2-(methoxymethyl)benzoate
CID 86904874
methyl 4-(2,5-difluorophenyl)-2-fluorobenzoate
CID 75488422
4-fluoro-2-hydroxy-N-(2-methoxypropyl)benzamide
CID 102737733
1-methoxypropan-2-yl 5-chloro-2-fluoro-3-sulfamoylbenzoate
CID 65381105
ethyl 4-[[5-chloro-4-(5-fluoro-2-hydroxyphenyl)thiophen-2-yl]sulfinylamino]-2-hydroxybenzoate
CID 130370106
1-methoxypropan-2-yl 3-iodobenzoate
CID 71145343
methyl 4-fluoro-2-(1-methoxypropan-2-ylsulfamoyl)benzoate
CID 103833409
methyl 2-(3-fluorophenyl)-5-methylsulfanylbenzoate
CID 143289095

Frequently Asked Questions

What is the IUPAC name of 1-methoxypropan-2-yl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfanylamino]-2-hydroxybenzoate?
The IUPAC name of 1-methoxypropan-2-yl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfanylamino]-2-hydroxybenzoate (CID 130370038) is 1-methoxypropan-2-yl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfanylamino]-2-hydroxybenzoate.
What is the SMILES notation for 1-methoxypropan-2-yl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfanylamino]-2-hydroxybenzoate?
The canonical SMILES for 1-methoxypropan-2-yl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfanylamino]-2-hydroxybenzoate is COCC(C)OC(=O)c1ccc(NSc2cccc(-c3cc(F)ccc3O)c2)cc1O.
What is the InChIKey of 1-methoxypropan-2-yl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfanylamino]-2-hydroxybenzoate?
The InChIKey is FMSGVSHHSKGCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO5S/c1-14(13-29-2)30-23(28)19-8-7-17(12-22(19)27)25-31-18-5-3-4-15(10-18)20-11-16(24)6-9-21(20)26/h3-12,14,25-27H,13H2,1-2H3.
What are the key properties of 1-methoxypropan-2-yl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfanylamino]-2-hydroxybenzoate?
1-methoxypropan-2-yl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfanylamino]-2-hydroxybenzoate has a molecular weight of 443.50 g/mol, XLogP of 5.21, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxypropan-2-yl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfanylamino]-2-hydroxybenzoate is sourced from PubChem (CID 130370038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).