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

C22H22N2O5S2 — CID 2386671

IUPAC(2-phenyl-1,3-thiazol-4-yl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCc1csc(-c2ccccc2)n1
InChIInChI=1S/C22H22N2O5S2/c1-16-7-8-19(31(26,27)24-9-11-28-12-10-24)13-20(16)22(25)29-14-18-15-30-21(23-18)17-5-3-2-4-6-17/h2-8,13,15H,9-12,14H2,1H3
InChIKeyARLFKBSCAKXSPG-UHFFFAOYSA-N
MW458.56 g/mol
LogP3.50
Rot. Bonds6

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

(2-phenyl-1,3-thiazol-4-yl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 2386671) has the molecular formula C22H22N2O5S2 and a molecular weight of 458.56 g/mol. Its IUPAC name is (2-phenyl-1,3-thiazol-4-yl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(2-phenyl-1,3-thiazol-4-yl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
PubChem CID2386671
Molecular FormulaC22H22N2O5S2
Molecular Weight458.56 g/mol
Exact Mass458.10
IUPAC Name(2-phenyl-1,3-thiazol-4-yl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCc1csc(-c2ccccc2)n1
InChIInChI=1S/C22H22N2O5S2/c1-16-7-8-19(31(26,27)24-9-11-28-12-10-24)13-20(16)22(25)29-14-18-15-30-21(23-18)17-5-3-2-4-6-17/h2-8,13,15H,9-12,14H2,1H3
InChIKeyARLFKBSCAKXSPG-UHFFFAOYSA-N
XLogP3.50
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.50
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
(5-bromothiophen-3-yl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 47035280
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-morpholin-4-ylsulfonylbenzoate
CID 16521683
(2-fluorophenyl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2568864
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 16528770
(2-phenyl-1,3-thiazol-4-yl)methyl 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate
CID 25035893
(4-bromophenyl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2715867
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2123086
[2-(N-methylanilino)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2478788
(2-methoxy-2-oxoethyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 16568663
(2-phenyl-1,3-thiazol-4-yl)methyl 2-methoxy-5-sulfamoylbenzoate
CID 7467913
2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 24506126

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate (CID 2386671) is (2-phenyl-1,3-thiazol-4-yl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (2-phenyl-1,3-thiazol-4-yl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (2-phenyl-1,3-thiazol-4-yl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate is Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCc1csc(-c2ccccc2)n1.
What is the InChIKey of (2-phenyl-1,3-thiazol-4-yl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is ARLFKBSCAKXSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S2/c1-16-7-8-19(31(26,27)24-9-11-28-12-10-24)13-20(16)22(25)29-14-18-15-30-21(23-18)17-5-3-2-4-6-17/h2-8,13,15H,9-12,14H2,1H3.
What are the key properties of (2-phenyl-1,3-thiazol-4-yl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
(2-phenyl-1,3-thiazol-4-yl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 458.56 g/mol, XLogP of 3.50, 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-methyl-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2386671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).