(2-phenyl-1,3-thiazol-4-yl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate

C21H19FN2O5S2 — CID 16530468

IUPAC(2-phenyl-1,3-thiazol-4-yl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCc1csc(-c2ccccc2)n1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F
InChIInChI=1S/C21H19FN2O5S2/c22-19-7-6-17(31(26,27)24-8-10-28-11-9-24)12-18(19)21(25)29-13-16-14-30-20(23-16)15-4-2-1-3-5-15/h1-7,12,14H,8-11,13H2
InChIKeyDMNUQVGTPCZEEF-UHFFFAOYSA-N
MW462.52 g/mol
LogP3.33
Rot. Bonds6

About (2-phenyl-1,3-thiazol-4-yl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate

(2-phenyl-1,3-thiazol-4-yl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 16530468) has the molecular formula C21H19FN2O5S2 and a molecular weight of 462.52 g/mol. Its IUPAC name is (2-phenyl-1,3-thiazol-4-yl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(2-phenyl-1,3-thiazol-4-yl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
PubChem CID16530468
Molecular FormulaC21H19FN2O5S2
Molecular Weight462.52 g/mol
Exact Mass462.07
IUPAC Name(2-phenyl-1,3-thiazol-4-yl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCc1csc(-c2ccccc2)n1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F
InChIInChI=1S/C21H19FN2O5S2/c22-19-7-6-17(31(26,27)24-8-10-28-11-9-24)12-18(19)21(25)29-13-16-14-30-20(23-16)15-4-2-1-3-5-15/h1-7,12,14H,8-11,13H2
InChIKeyDMNUQVGTPCZEEF-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-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2386671
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-morpholin-4-ylsulfonylbenzoate
CID 16521683
(2-phenyl-1,3-thiazol-4-yl)methyl 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 16512444
(5-phenyl-1,3-oxazol-2-yl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 16530508
(4-aminoquinazolin-2-yl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 55453452
phenacyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 2346722
(2-cyanophenyl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 2652352
(4-methoxycarbonylphenyl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 4263507
(2-phenyl-1,3-thiazol-4-yl)methyl 2-chloro-5-[(4-chlorophenyl)sulfamoyl]benzoate
CID 25048641
(2-phenyl-1,3-thiazol-4-yl)methyl 3,4-difluorobenzoate
CID 30305825
(2-phenyl-1,3-thiazol-4-yl)methyl 2-methoxy-5-sulfamoylbenzoate
CID 7467913
(2-fluorophenyl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2568864

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate (CID 16530468) is (2-phenyl-1,3-thiazol-4-yl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (2-phenyl-1,3-thiazol-4-yl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (2-phenyl-1,3-thiazol-4-yl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate is O=C(OCc1csc(-c2ccccc2)n1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F.
What is the InChIKey of (2-phenyl-1,3-thiazol-4-yl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is DMNUQVGTPCZEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O5S2/c22-19-7-6-17(31(26,27)24-8-10-28-11-9-24)12-18(19)21(25)29-13-16-14-30-20(23-16)15-4-2-1-3-5-15/h1-7,12,14H,8-11,13H2.
What are the key properties of (2-phenyl-1,3-thiazol-4-yl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
(2-phenyl-1,3-thiazol-4-yl)methyl 2-fluoro-5-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-phenyl-1,3-thiazol-4-yl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 16530468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).