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

C21H20N2O5S2 — CID 2111702

IUPAC(2-phenyl-1,3-thiazol-4-yl)methyl 4-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCc1csc(-c2ccccc2)n1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C21H20N2O5S2/c24-21(28-14-18-15-29-20(22-18)16-4-2-1-3-5-16)17-6-8-19(9-7-17)30(25,26)23-10-12-27-13-11-23/h1-9,15H,10-14H2
InChIKeyMDBFAIWHZRKJAI-UHFFFAOYSA-N
MW444.53 g/mol
LogP3.19
Rot. Bonds6

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

(2-phenyl-1,3-thiazol-4-yl)methyl 4-morpholin-4-ylsulfonylbenzoate (PubChem CID 2111702) has the molecular formula C21H20N2O5S2 and a molecular weight of 444.53 g/mol. Its IUPAC name is (2-phenyl-1,3-thiazol-4-yl)methyl 4-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(2-phenyl-1,3-thiazol-4-yl)methyl 4-morpholin-4-ylsulfonylbenzoate
PubChem CID2111702
Molecular FormulaC21H20N2O5S2
Molecular Weight444.53 g/mol
Exact Mass444.08
IUPAC Name(2-phenyl-1,3-thiazol-4-yl)methyl 4-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCc1csc(-c2ccccc2)n1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C21H20N2O5S2/c24-21(28-14-18-15-29-20(22-18)16-4-2-1-3-5-16)17-6-8-19(9-7-17)30(25,26)23-10-12-27-13-11-23/h1-9,15H,10-14H2
InChIKeyMDBFAIWHZRKJAI-UHFFFAOYSA-N
XLogP3.19
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 4-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 4-morpholin-4-ylsulfonylbenzoate (CID 2111702) is (2-phenyl-1,3-thiazol-4-yl)methyl 4-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (2-phenyl-1,3-thiazol-4-yl)methyl 4-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (2-phenyl-1,3-thiazol-4-yl)methyl 4-morpholin-4-ylsulfonylbenzoate is O=C(OCc1csc(-c2ccccc2)n1)c1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of (2-phenyl-1,3-thiazol-4-yl)methyl 4-morpholin-4-ylsulfonylbenzoate?
The InChIKey is MDBFAIWHZRKJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S2/c24-21(28-14-18-15-29-20(22-18)16-4-2-1-3-5-16)17-6-8-19(9-7-17)30(25,26)23-10-12-27-13-11-23/h1-9,15H,10-14H2.
What are the key properties of (2-phenyl-1,3-thiazol-4-yl)methyl 4-morpholin-4-ylsulfonylbenzoate?
(2-phenyl-1,3-thiazol-4-yl)methyl 4-morpholin-4-ylsulfonylbenzoate has a molecular weight of 444.53 g/mol, XLogP of 3.19, 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 4-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2111702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).