N-(5-chloro-1,3-benzothiazol-2-yl)-2-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]phenoxy]acetamide

C28H24ClN3O7S — CID 118296936

About N-(5-chloro-1,3-benzothiazol-2-yl)-2-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]phenoxy]acetamide

N-(5-chloro-1,3-benzothiazol-2-yl)-2-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]phenoxy]acetamide (PubChem CID 118296936) has the molecular formula C28H24ClN3O7S and a molecular weight of 582.03 g/mol. Its IUPAC name is N-(5-chloro-1,3-benzothiazol-2-yl)-2-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(5-chloro-1,3-benzothiazol-2-yl)-2-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]phenoxy]acetamide
• PubChem CID: 118296936
• Molecular Formula: C28H24ClN3O7S
• Molecular Weight: 582.03 g/mol
• Exact Mass: 581.10
• IUPAC Name: N-(5-chloro-1,3-benzothiazol-2-yl)-2-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]phenoxy]acetamide
• SMILES: COc1ccc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)no2)cc1OCC(=O)Nc1nc2cc(Cl)ccc2s1
• InChI: InChI=1S/C28H24ClN3O7S/c1-34-20-7-5-15(21-13-18(32-39-21)16-10-23(35-2)27(37-4)24(11-16)36-3)9-22(20)38-14-26(33)31-28-30-19-12-17(29)6-8-25(19)40-28/h5-13H,14H2,1-4H3,(H,30,31,33)
• InChIKey: UJXBHNRHLHWPQG-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 114.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.03
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-1,3-benzothiazol-2-yl)-2-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]phenoxy]acetamide?

The IUPAC name of N-(5-chloro-1,3-benzothiazol-2-yl)-2-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]phenoxy]acetamide (CID 118296936) is N-(5-chloro-1,3-benzothiazol-2-yl)-2-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]phenoxy]acetamide.

What is the SMILES notation for N-(5-chloro-1,3-benzothiazol-2-yl)-2-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]phenoxy]acetamide?

The canonical SMILES for N-(5-chloro-1,3-benzothiazol-2-yl)-2-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]phenoxy]acetamide is COc1ccc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)no2)cc1OCC(=O)Nc1nc2cc(Cl)ccc2s1.

What is the InChIKey of N-(5-chloro-1,3-benzothiazol-2-yl)-2-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]phenoxy]acetamide?

The InChIKey is UJXBHNRHLHWPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN3O7S/c1-34-20-7-5-15(21-13-18(32-39-21)16-10-23(35-2)27(37-4)24(11-16)36-3)9-22(20)38-14-26(33)31-28-30-19-12-17(29)6-8-25(19)40-28/h5-13H,14H2,1-4H3,(H,30,31,33).

What are the key properties of N-(5-chloro-1,3-benzothiazol-2-yl)-2-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]phenoxy]acetamide?

N-(5-chloro-1,3-benzothiazol-2-yl)-2-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]phenoxy]acetamide has a molecular weight of 582.03 g/mol, XLogP of 6.32, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-1,3-benzothiazol-2-yl)-2-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]phenoxy]acetamide is sourced from PubChem (CID 118296936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).