ethyl 2-[4-[4-[6-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetate

C31H32F3N3O5S — CID 118113941

About ethyl 2-[4-[4-[6-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetate

ethyl 2-[4-[4-[6-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetate (PubChem CID 118113941) has the molecular formula C31H32F3N3O5S and a molecular weight of 615.67 g/mol. Its IUPAC name is ethyl 2-[4-[4-[6-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[4-[6-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetate
• PubChem CID: 118113941
• Molecular Formula: C31H32F3N3O5S
• Molecular Weight: 615.67 g/mol
• Exact Mass: 615.20
• IUPAC Name: ethyl 2-[4-[4-[6-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetate
• SMILES: CCOC(=O)CC1CCC(c2ccc(-c3cn4cc(C(=O)NCc5cc(OC(F)(F)F)ccc5OC)nc4s3)cc2)CC1
• InChI: InChI=1S/C31H32F3N3O5S/c1-3-41-28(38)14-19-4-6-20(7-5-19)21-8-10-22(11-9-21)27-18-37-17-25(36-30(37)43-27)29(39)35-16-23-15-24(42-31(32,33)34)12-13-26(23)40-2/h8-13,15,17-20H,3-7,14,16H2,1-2H3,(H,35,39)
• InChIKey: OGMFQZIEVUFPLA-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.67
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-[6-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetate?

The IUPAC name of ethyl 2-[4-[4-[6-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetate (CID 118113941) is ethyl 2-[4-[4-[6-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetate.

What is the SMILES notation for ethyl 2-[4-[4-[6-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetate?

The canonical SMILES for ethyl 2-[4-[4-[6-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetate is CCOC(=O)CC1CCC(c2ccc(-c3cn4cc(C(=O)NCc5cc(OC(F)(F)F)ccc5OC)nc4s3)cc2)CC1.

What is the InChIKey of ethyl 2-[4-[4-[6-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetate?

The InChIKey is OGMFQZIEVUFPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N3O5S/c1-3-41-28(38)14-19-4-6-20(7-5-19)21-8-10-22(11-9-21)27-18-37-17-25(36-30(37)43-27)29(39)35-16-23-15-24(42-31(32,33)34)12-13-26(23)40-2/h8-13,15,17-20H,3-7,14,16H2,1-2H3,(H,35,39).

What are the key properties of ethyl 2-[4-[4-[6-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetate?

ethyl 2-[4-[4-[6-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetate has a molecular weight of 615.67 g/mol, XLogP of 7.13, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[4-[6-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetate is sourced from PubChem (CID 118113941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).