[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-morpholin-4-ylsulfonylbenzoate

C21H19FN2O5S2 — CID 16521683

IUPAC[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCc1csc(-c2ccc(F)cc2)n1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C21H19FN2O5S2/c22-17-6-4-15(5-7-17)20-23-18(14-30-20)13-29-21(25)16-2-1-3-19(12-16)31(26,27)24-8-10-28-11-9-24/h1-7,12,14H,8-11,13H2
InChIKeyWSHQHVAGUQDDOC-UHFFFAOYSA-N
MW462.52 g/mol
LogP3.33
Rot. Bonds6

About [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-morpholin-4-ylsulfonylbenzoate

[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-morpholin-4-ylsulfonylbenzoate (PubChem CID 16521683) has the molecular formula C21H19FN2O5S2 and a molecular weight of 462.52 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-morpholin-4-ylsulfonylbenzoate
PubChem CID16521683
Molecular FormulaC21H19FN2O5S2
Molecular Weight462.52 g/mol
Exact Mass462.07
IUPAC Name[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCc1csc(-c2ccc(F)cc2)n1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C21H19FN2O5S2/c22-17-6-4-15(5-7-17)20-23-18(14-30-20)13-29-21(25)16-2-1-3-19(12-16)31(26,27)24-8-10-28-11-9-24/h1-7,12,14H,8-11,13H2
InChIKeyWSHQHVAGUQDDOC-UHFFFAOYSA-N
XLogP3.33
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2-phenyl-1,3-thiazol-4-yl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 16530468
(2-phenyl-1,3-thiazol-4-yl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2386671
(2,6-dichlorophenyl)methyl 3-morpholin-4-ylsulfonylbenzoate
CID 3881393
2-(4-fluorophenoxy)ethyl 3-morpholin-4-ylsulfonylbenzoate
CID 7699330
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-morpholin-4-ylsulfonylbenzoate
CID 16521576
furan-2-ylmethyl 3-morpholin-4-ylsulfonylbenzoate
CID 1043465
(2-ethyl-1,3-thiazol-4-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 18165731
[2-(3-fluorophenyl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 8666849
ethyl 3-morpholin-4-ylsulfonylbenzoate
CID 793747
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-methylsulfonylbenzoate
CID 18203452
[4-(2-cyanophenyl)phenyl]methyl 3-morpholin-4-ylsulfonylbenzoate
CID 30290715
(3-morpholin-4-ylsulfonylphenyl)methyl 4-methylbenzoate
CID 7696448

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-morpholin-4-ylsulfonylbenzoate (CID 16521683) is [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-morpholin-4-ylsulfonylbenzoate is O=C(OCc1csc(-c2ccc(F)cc2)n1)c1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is WSHQHVAGUQDDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O5S2/c22-17-6-4-15(5-7-17)20-23-18(14-30-20)13-29-21(25)16-2-1-3-19(12-16)31(26,27)24-8-10-28-11-9-24/h1-7,12,14H,8-11,13H2.
What are the key properties of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-morpholin-4-ylsulfonylbenzoate?
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 462.52 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 16521683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).