2-[6,6-dimethoxy-3-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]cyclohexa-2,4-dien-1-yl]oxy-N-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide

C30H28F3N3O9S — CID 140682585

About 2-[6,6-dimethoxy-3-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]cyclohexa-2,4-dien-1-yl]oxy-N-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide

2-[6,6-dimethoxy-3-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]cyclohexa-2,4-dien-1-yl]oxy-N-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide (PubChem CID 140682585) has the molecular formula C30H28F3N3O9S and a molecular weight of 663.63 g/mol. Its IUPAC name is 2-[6,6-dimethoxy-3-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]cyclohexa-2,4-dien-1-yl]oxy-N-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[6,6-dimethoxy-3-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]cyclohexa-2,4-dien-1-yl]oxy-N-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
• PubChem CID: 140682585
• Molecular Formula: C30H28F3N3O9S
• Molecular Weight: 663.63 g/mol
• Exact Mass: 663.15
• IUPAC Name: 2-[6,6-dimethoxy-3-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]cyclohexa-2,4-dien-1-yl]oxy-N-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
• SMILES: COc1cc(-c2cc(C3=CC(OCC(=O)Nc4nc5cc(OC(F)(F)F)ccc5s4)C(OC)(OC)C=C3)on2)cc(OC)c1OC
• InChI: InChI=1S/C30H28F3N3O9S/c1-38-22-10-17(11-23(39-2)27(22)40-3)19-14-21(45-36-19)16-8-9-29(41-4,42-5)25(12-16)43-15-26(37)35-28-34-20-13-18(44-30(31,32)33)6-7-24(20)46-28/h6-14,25H,15H2,1-5H3,(H,34,35,37)
• InChIKey: GLOSLXVBMWZCBE-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 132.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	663.63
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6,6-dimethoxy-3-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]cyclohexa-2,4-dien-1-yl]oxy-N-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide?

The IUPAC name of 2-[6,6-dimethoxy-3-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]cyclohexa-2,4-dien-1-yl]oxy-N-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide (CID 140682585) is 2-[6,6-dimethoxy-3-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]cyclohexa-2,4-dien-1-yl]oxy-N-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide.

What is the SMILES notation for 2-[6,6-dimethoxy-3-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]cyclohexa-2,4-dien-1-yl]oxy-N-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide?

The canonical SMILES for 2-[6,6-dimethoxy-3-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]cyclohexa-2,4-dien-1-yl]oxy-N-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide is COc1cc(-c2cc(C3=CC(OCC(=O)Nc4nc5cc(OC(F)(F)F)ccc5s4)C(OC)(OC)C=C3)on2)cc(OC)c1OC.

What is the InChIKey of 2-[6,6-dimethoxy-3-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]cyclohexa-2,4-dien-1-yl]oxy-N-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide?

The InChIKey is GLOSLXVBMWZCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N3O9S/c1-38-22-10-17(11-23(39-2)27(22)40-3)19-14-21(45-36-19)16-8-9-29(41-4,42-5)25(12-16)43-15-26(37)35-28-34-20-13-18(44-30(31,32)33)6-7-24(20)46-28/h6-14,25H,15H2,1-5H3,(H,34,35,37).

What are the key properties of 2-[6,6-dimethoxy-3-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]cyclohexa-2,4-dien-1-yl]oxy-N-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide?

2-[6,6-dimethoxy-3-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]cyclohexa-2,4-dien-1-yl]oxy-N-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 663.63 g/mol, XLogP of 5.84, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6,6-dimethoxy-3-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]cyclohexa-2,4-dien-1-yl]oxy-N-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 140682585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).