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

C29H31N3O8S — CID 140682571

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

N-(1,3-benzothiazol-2-yl)-2-[6,6-dimethoxy-3-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]cyclohexa-2,4-dien-1-yl]oxyacetamide (PubChem CID 140682571) has the molecular formula C29H31N3O8S and a molecular weight of 581.65 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[6,6-dimethoxy-3-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]cyclohexa-2,4-dien-1-yl]oxyacetamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-2-[6,6-dimethoxy-3-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]cyclohexa-2,4-dien-1-yl]oxyacetamide
• PubChem CID: 140682571
• Molecular Formula: C29H31N3O8S
• Molecular Weight: 581.65 g/mol
• Exact Mass: 581.18
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-2-[6,6-dimethoxy-3-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]cyclohexa-2,4-dien-1-yl]oxyacetamide
• SMILES: COc1cc(C2=NOC(C3=CC(OCC(=O)Nc4nc5ccccc5s4)C(OC)(OC)C=C3)C2)cc(OC)c1OC
• InChI: InChI=1S/C29H31N3O8S/c1-34-22-12-18(13-23(35-2)27(22)36-3)20-15-21(40-32-20)17-10-11-29(37-4,38-5)25(14-17)39-16-26(33)31-28-30-19-8-6-7-9-24(19)41-28/h6-14,21,25H,15-16H2,1-5H3,(H,30,31,33)
• InChIKey: XLDIRHSJEHWIOT-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 118.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.65
LogP ≤ 5	4.32
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 N-(1,3-benzothiazol-2-yl)-2-[6,6-dimethoxy-3-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]cyclohexa-2,4-dien-1-yl]oxyacetamide?

The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[6,6-dimethoxy-3-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]cyclohexa-2,4-dien-1-yl]oxyacetamide (CID 140682571) is N-(1,3-benzothiazol-2-yl)-2-[6,6-dimethoxy-3-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]cyclohexa-2,4-dien-1-yl]oxyacetamide.

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

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[6,6-dimethoxy-3-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]cyclohexa-2,4-dien-1-yl]oxyacetamide is COc1cc(C2=NOC(C3=CC(OCC(=O)Nc4nc5ccccc5s4)C(OC)(OC)C=C3)C2)cc(OC)c1OC.

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

The InChIKey is XLDIRHSJEHWIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O8S/c1-34-22-12-18(13-23(35-2)27(22)36-3)20-15-21(40-32-20)17-10-11-29(37-4,38-5)25(14-17)39-16-26(33)31-28-30-19-8-6-7-9-24(19)41-28/h6-14,21,25H,15-16H2,1-5H3,(H,30,31,33).

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

N-(1,3-benzothiazol-2-yl)-2-[6,6-dimethoxy-3-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]cyclohexa-2,4-dien-1-yl]oxyacetamide has a molecular weight of 581.65 g/mol, XLogP of 4.32, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-2-[6,6-dimethoxy-3-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]cyclohexa-2,4-dien-1-yl]oxyacetamide is sourced from PubChem (CID 140682571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).