4-[3-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-1-(4-cyanophenyl)-2-oxopropoxy]-N-(2-methoxyethyl)benzamide

C29H27N3O6S — CID 147109730

About 4-[3-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-1-(4-cyanophenyl)-2-oxopropoxy]-N-(2-methoxyethyl)benzamide

4-[3-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-1-(4-cyanophenyl)-2-oxopropoxy]-N-(2-methoxyethyl)benzamide (PubChem CID 147109730) has the molecular formula C29H27N3O6S and a molecular weight of 545.62 g/mol. Its IUPAC name is 4-[3-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-1-(4-cyanophenyl)-2-oxopropoxy]-N-(2-methoxyethyl)benzamide.

Molecular Properties

• Compound Name: 4-[3-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-1-(4-cyanophenyl)-2-oxopropoxy]-N-(2-methoxyethyl)benzamide
• PubChem CID: 147109730
• Molecular Formula: C29H27N3O6S
• Molecular Weight: 545.62 g/mol
• Exact Mass: 545.16
• IUPAC Name: 4-[3-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-1-(4-cyanophenyl)-2-oxopropoxy]-N-(2-methoxyethyl)benzamide
• SMILES: COCCNC(=O)c1ccc(OC(C(=O)Cc2nc3cc(CO)c(CO)cc3s2)c2ccc(C#N)cc2)cc1
• InChI: InChI=1S/C29H27N3O6S/c1-37-11-10-31-29(36)20-6-8-23(9-7-20)38-28(19-4-2-18(15-30)3-5-19)25(35)14-27-32-24-12-21(16-33)22(17-34)13-26(24)39-27/h2-9,12-13,28,33-34H,10-11,14,16-17H2,1H3,(H,31,36)
• InChIKey: BMGQTINLDZYRQK-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 141.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.62
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-1-(4-cyanophenyl)-2-oxopropoxy]-N-(2-methoxyethyl)benzamide?

The IUPAC name of 4-[3-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-1-(4-cyanophenyl)-2-oxopropoxy]-N-(2-methoxyethyl)benzamide (CID 147109730) is 4-[3-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-1-(4-cyanophenyl)-2-oxopropoxy]-N-(2-methoxyethyl)benzamide.

What is the SMILES notation for 4-[3-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-1-(4-cyanophenyl)-2-oxopropoxy]-N-(2-methoxyethyl)benzamide?

The canonical SMILES for 4-[3-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-1-(4-cyanophenyl)-2-oxopropoxy]-N-(2-methoxyethyl)benzamide is COCCNC(=O)c1ccc(OC(C(=O)Cc2nc3cc(CO)c(CO)cc3s2)c2ccc(C#N)cc2)cc1.

What is the InChIKey of 4-[3-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-1-(4-cyanophenyl)-2-oxopropoxy]-N-(2-methoxyethyl)benzamide?

The InChIKey is BMGQTINLDZYRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O6S/c1-37-11-10-31-29(36)20-6-8-23(9-7-20)38-28(19-4-2-18(15-30)3-5-19)25(35)14-27-32-24-12-21(16-33)22(17-34)13-26(24)39-27/h2-9,12-13,28,33-34H,10-11,14,16-17H2,1H3,(H,31,36).

What are the key properties of 4-[3-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-1-(4-cyanophenyl)-2-oxopropoxy]-N-(2-methoxyethyl)benzamide?

4-[3-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-1-(4-cyanophenyl)-2-oxopropoxy]-N-(2-methoxyethyl)benzamide has a molecular weight of 545.62 g/mol, XLogP of 3.46, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-1-(4-cyanophenyl)-2-oxopropoxy]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 147109730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).