ethyl 2-[2-[[2-(2-fluoro-6-methoxyphenoxy)-5-(methanesulfonamido)phenyl]carbamoylamino]-1,3-thiazol-4-yl]acetate

C22H23FN4O7S2 — CID 59732733

About ethyl 2-[2-[[2-(2-fluoro-6-methoxyphenoxy)-5-(methanesulfonamido)phenyl]carbamoylamino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[2-(2-fluoro-6-methoxyphenoxy)-5-(methanesulfonamido)phenyl]carbamoylamino]-1,3-thiazol-4-yl]acetate (PubChem CID 59732733) has the molecular formula C22H23FN4O7S2 and a molecular weight of 538.58 g/mol. Its IUPAC name is ethyl 2-[2-[[2-(2-fluoro-6-methoxyphenoxy)-5-(methanesulfonamido)phenyl]carbamoylamino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[2-(2-fluoro-6-methoxyphenoxy)-5-(methanesulfonamido)phenyl]carbamoylamino]-1,3-thiazol-4-yl]acetate
• PubChem CID: 59732733
• Molecular Formula: C22H23FN4O7S2
• Molecular Weight: 538.58 g/mol
• Exact Mass: 538.10
• IUPAC Name: ethyl 2-[2-[[2-(2-fluoro-6-methoxyphenoxy)-5-(methanesulfonamido)phenyl]carbamoylamino]-1,3-thiazol-4-yl]acetate
• SMILES: CCOC(=O)Cc1csc(NC(=O)Nc2cc(NS(C)(=O)=O)ccc2Oc2c(F)cccc2OC)n1
• InChI: InChI=1S/C22H23FN4O7S2/c1-4-33-19(28)11-14-12-35-22(24-14)26-21(29)25-16-10-13(27-36(3,30)31)8-9-17(16)34-20-15(23)6-5-7-18(20)32-2/h5-10,12,27H,4,11H2,1-3H3,(H2,24,25,26,29)
• InChIKey: JCTPPKVUJBPRMW-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 144.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.58
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-(2-fluoro-6-methoxyphenoxy)-5-(methanesulfonamido)phenyl]carbamoylamino]-1,3-thiazol-4-yl]acetate?

The IUPAC name of ethyl 2-[2-[[2-(2-fluoro-6-methoxyphenoxy)-5-(methanesulfonamido)phenyl]carbamoylamino]-1,3-thiazol-4-yl]acetate (CID 59732733) is ethyl 2-[2-[[2-(2-fluoro-6-methoxyphenoxy)-5-(methanesulfonamido)phenyl]carbamoylamino]-1,3-thiazol-4-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[[2-(2-fluoro-6-methoxyphenoxy)-5-(methanesulfonamido)phenyl]carbamoylamino]-1,3-thiazol-4-yl]acetate?

The canonical SMILES for ethyl 2-[2-[[2-(2-fluoro-6-methoxyphenoxy)-5-(methanesulfonamido)phenyl]carbamoylamino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)Nc2cc(NS(C)(=O)=O)ccc2Oc2c(F)cccc2OC)n1.

What is the InChIKey of ethyl 2-[2-[[2-(2-fluoro-6-methoxyphenoxy)-5-(methanesulfonamido)phenyl]carbamoylamino]-1,3-thiazol-4-yl]acetate?

The InChIKey is JCTPPKVUJBPRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O7S2/c1-4-33-19(28)11-14-12-35-22(24-14)26-21(29)25-16-10-13(27-36(3,30)31)8-9-17(16)34-20-15(23)6-5-7-18(20)32-2/h5-10,12,27H,4,11H2,1-3H3,(H2,24,25,26,29).

What are the key properties of ethyl 2-[2-[[2-(2-fluoro-6-methoxyphenoxy)-5-(methanesulfonamido)phenyl]carbamoylamino]-1,3-thiazol-4-yl]acetate?

ethyl 2-[2-[[2-(2-fluoro-6-methoxyphenoxy)-5-(methanesulfonamido)phenyl]carbamoylamino]-1,3-thiazol-4-yl]acetate has a molecular weight of 538.58 g/mol, XLogP of 4.20, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[2-(2-fluoro-6-methoxyphenoxy)-5-(methanesulfonamido)phenyl]carbamoylamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 59732733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).