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

C30H31N3O8S — CID 140682580

About 2-[6,6-dimethoxy-3-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]cyclohexa-2,4-dien-1-yl]oxy-N-(6-methyl-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-(6-methyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 140682580) has the molecular formula C30H31N3O8S and a molecular weight of 593.66 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-(6-methyl-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-(6-methyl-1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 140682580
• Molecular Formula: C30H31N3O8S
• Molecular Weight: 593.66 g/mol
• Exact Mass: 593.18
• 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-(6-methyl-1,3-benzothiazol-2-yl)acetamide
• SMILES: COc1cc(-c2cc(C3=CC(OCC(=O)Nc4nc5ccc(C)cc5s4)C(OC)(OC)C=C3)on2)cc(OC)c1OC
• InChI: InChI=1S/C30H31N3O8S/c1-17-7-8-20-25(11-17)42-29(31-20)32-27(34)16-40-26-14-18(9-10-30(26,38-5)39-6)22-15-21(33-41-22)19-12-23(35-2)28(37-4)24(13-19)36-3/h7-15,26H,16H2,1-6H3,(H,31,32,34)
• InChIKey: UAWFKMWMXQYELW-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 123.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	593.66
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-(6-methyl-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-(6-methyl-1,3-benzothiazol-2-yl)acetamide (CID 140682580) is 2-[6,6-dimethoxy-3-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]cyclohexa-2,4-dien-1-yl]oxy-N-(6-methyl-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-(6-methyl-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-(6-methyl-1,3-benzothiazol-2-yl)acetamide is COc1cc(-c2cc(C3=CC(OCC(=O)Nc4nc5ccc(C)cc5s4)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-(6-methyl-1,3-benzothiazol-2-yl)acetamide?

The InChIKey is UAWFKMWMXQYELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O8S/c1-17-7-8-20-25(11-17)42-29(31-20)32-27(34)16-40-26-14-18(9-10-30(26,38-5)39-6)22-15-21(33-41-22)19-12-23(35-2)28(37-4)24(13-19)36-3/h7-15,26H,16H2,1-6H3,(H,31,32,34).

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-(6-methyl-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-(6-methyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 593.66 g/mol, XLogP of 5.25, 11 rotatable bonds, 1 hydrogen bond donors, and 11 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-(6-methyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 140682580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).