ethyl 2-[2-[3-(4-morpholin-4-ylsulfonylphenyl)propanoylamino]-1,3-thiazol-4-yl]acetate

C20H25N3O6S2 — CID 2998262

IUPACethyl 2-[2-[3-(4-morpholin-4-ylsulfonylphenyl)propanoylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1
InChIInChI=1S/C20H25N3O6S2/c1-2-29-19(25)13-16-14-30-20(21-16)22-18(24)8-5-15-3-6-17(7-4-15)31(26,27)23-9-11-28-12-10-23/h3-4,6-7,14H,2,5,8-13H2,1H3,(H,21,22,24)
InChIKeyIXVRMFMEWSBNHX-UHFFFAOYSA-N
MW467.57 g/mol
LogP1.84
Rot. Bonds9

About ethyl 2-[2-[3-(4-morpholin-4-ylsulfonylphenyl)propanoylamino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[3-(4-morpholin-4-ylsulfonylphenyl)propanoylamino]-1,3-thiazol-4-yl]acetate (PubChem CID 2998262) has the molecular formula C20H25N3O6S2 and a molecular weight of 467.57 g/mol. Its IUPAC name is ethyl 2-[2-[3-(4-morpholin-4-ylsulfonylphenyl)propanoylamino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[3-(4-morpholin-4-ylsulfonylphenyl)propanoylamino]-1,3-thiazol-4-yl]acetate
PubChem CID2998262
Molecular FormulaC20H25N3O6S2
Molecular Weight467.57 g/mol
Exact Mass467.12
IUPAC Nameethyl 2-[2-[3-(4-morpholin-4-ylsulfonylphenyl)propanoylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1
InChIInChI=1S/C20H25N3O6S2/c1-2-29-19(25)13-16-14-30-20(21-16)22-18(24)8-5-15-3-6-17(7-4-15)31(26,27)23-9-11-28-12-10-23/h3-4,6-7,14H,2,5,8-13H2,1H3,(H,21,22,24)
InChIKeyIXVRMFMEWSBNHX-UHFFFAOYSA-N
XLogP1.84
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[3-(4-morpholin-4-ylsulfonylphenyl)propanoylamino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[3-(4-morpholin-4-ylsulfonylphenyl)propanoylamino]-1,3-thiazol-4-yl]acetate (CID 2998262) is ethyl 2-[2-[3-(4-morpholin-4-ylsulfonylphenyl)propanoylamino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[3-(4-morpholin-4-ylsulfonylphenyl)propanoylamino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[3-(4-morpholin-4-ylsulfonylphenyl)propanoylamino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1.
What is the InChIKey of ethyl 2-[2-[3-(4-morpholin-4-ylsulfonylphenyl)propanoylamino]-1,3-thiazol-4-yl]acetate?
The InChIKey is IXVRMFMEWSBNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6S2/c1-2-29-19(25)13-16-14-30-20(21-16)22-18(24)8-5-15-3-6-17(7-4-15)31(26,27)23-9-11-28-12-10-23/h3-4,6-7,14H,2,5,8-13H2,1H3,(H,21,22,24).
What are the key properties of ethyl 2-[2-[3-(4-morpholin-4-ylsulfonylphenyl)propanoylamino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[3-(4-morpholin-4-ylsulfonylphenyl)propanoylamino]-1,3-thiazol-4-yl]acetate has a molecular weight of 467.57 g/mol, XLogP of 1.84, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[3-(4-morpholin-4-ylsulfonylphenyl)propanoylamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 2998262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).