5-[3-[5-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]pentoxy]-4-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)-(214N)1,2-oxazole

C38H38N2O8S — CID 123720035

About 5-[3-[5-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]pentoxy]-4-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)-(214N)1,2-oxazole

5-[3-[5-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]pentoxy]-4-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)-(214N)1,2-oxazole (PubChem CID 123720035) has the molecular formula C38H38N2O8S and a molecular weight of 682.79 g/mol. Its IUPAC name is 5-[3-[5-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]pentoxy]-4-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)-(214N)1,2-oxazole.

Molecular Properties

• Compound Name: 5-[3-[5-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]pentoxy]-4-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)-(214N)1,2-oxazole
• PubChem CID: 123720035
• Molecular Formula: C38H38N2O8S
• Molecular Weight: 682.79 g/mol
• Exact Mass: 682.23
• IUPAC Name: 5-[3-[5-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]pentoxy]-4-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)-(214N)1,2-oxazole
• SMILES: COc1ccc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)[14n]o2)cc1OCCCCCOc1cc(-c2nc3ccccc3s2)ccc1OC
• InChI: InChI=1S/C38H38N2O8S/c1-41-29-15-13-24(31-23-28(40-48-31)26-21-34(43-3)37(45-5)35(22-26)44-4)19-32(29)46-17-9-6-10-18-47-33-20-25(14-16-30(33)42-2)38-39-27-11-7-8-12-36(27)49-38/h7-8,11-16,19-23H,6,9-10,17-18H2,1-5H3/i40+0
• InChIKey: YPUJXXURKSVKHG-RMQSPREASA-N
• XLogP: 8.96
• TPSA: 103.53 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	682.79
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[5-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]pentoxy]-4-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)-(214N)1,2-oxazole?

The IUPAC name of 5-[3-[5-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]pentoxy]-4-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)-(214N)1,2-oxazole (CID 123720035) is 5-[3-[5-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]pentoxy]-4-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)-(214N)1,2-oxazole.

What is the SMILES notation for 5-[3-[5-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]pentoxy]-4-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)-(214N)1,2-oxazole?

The canonical SMILES for 5-[3-[5-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]pentoxy]-4-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)-(214N)1,2-oxazole is COc1ccc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)[14n]o2)cc1OCCCCCOc1cc(-c2nc3ccccc3s2)ccc1OC.

What is the InChIKey of 5-[3-[5-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]pentoxy]-4-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)-(214N)1,2-oxazole?

The InChIKey is YPUJXXURKSVKHG-RMQSPREASA-N. The full InChI is InChI=1S/C38H38N2O8S/c1-41-29-15-13-24(31-23-28(40-48-31)26-21-34(43-3)37(45-5)35(22-26)44-4)19-32(29)46-17-9-6-10-18-47-33-20-25(14-16-30(33)42-2)38-39-27-11-7-8-12-36(27)49-38/h7-8,11-16,19-23H,6,9-10,17-18H2,1-5H3/i40+0.

What are the key properties of 5-[3-[5-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]pentoxy]-4-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)-(214N)1,2-oxazole?

5-[3-[5-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]pentoxy]-4-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)-(214N)1,2-oxazole has a molecular weight of 682.79 g/mol, XLogP of 8.96, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[5-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]pentoxy]-4-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)-(214N)1,2-oxazole is sourced from PubChem (CID 123720035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).