N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(dipropylsulfamoyl)benzamide

C25H33N3O6S2 — CID 43979241

About N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(dipropylsulfamoyl)benzamide

N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(dipropylsulfamoyl)benzamide (PubChem CID 43979241) has the molecular formula C25H33N3O6S2 and a molecular weight of 535.69 g/mol. Its IUPAC name is N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(dipropylsulfamoyl)benzamide.

Molecular Properties

• Compound Name: N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(dipropylsulfamoyl)benzamide
• PubChem CID: 43979241
• Molecular Formula: C25H33N3O6S2
• Molecular Weight: 535.69 g/mol
• Exact Mass: 535.18
• IUPAC Name: N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(dipropylsulfamoyl)benzamide
• SMILES: CCCN(CCC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(OC)c(OC)cc3n2CCOC)cc1
• InChI: InChI=1S/C25H33N3O6S2/c1-6-12-27(13-7-2)36(30,31)19-10-8-18(9-11-19)24(29)26-25-28(14-15-32-3)20-16-21(33-4)22(34-5)17-23(20)35-25/h8-11,16-17H,6-7,12-15H2,1-5H3/b26-25-
• InChIKey: NWYMOEUUASDKMB-QPLCGJKRSA-N
• XLogP: 3.92
• TPSA: 99.43 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.69
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(dipropylsulfamoyl)benzamide?

The IUPAC name of N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(dipropylsulfamoyl)benzamide (CID 43979241) is N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(dipropylsulfamoyl)benzamide.

What is the SMILES notation for N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(dipropylsulfamoyl)benzamide?

The canonical SMILES for N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(dipropylsulfamoyl)benzamide is CCCN(CCC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(OC)c(OC)cc3n2CCOC)cc1.

What is the InChIKey of N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(dipropylsulfamoyl)benzamide?

The InChIKey is NWYMOEUUASDKMB-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H33N3O6S2/c1-6-12-27(13-7-2)36(30,31)19-10-8-18(9-11-19)24(29)26-25-28(14-15-32-3)20-16-21(33-4)22(34-5)17-23(20)35-25/h8-11,16-17H,6-7,12-15H2,1-5H3/b26-25-.

What are the key properties of N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(dipropylsulfamoyl)benzamide?

N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(dipropylsulfamoyl)benzamide has a molecular weight of 535.69 g/mol, XLogP of 3.92, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(dipropylsulfamoyl)benzamide is sourced from PubChem (CID 43979241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).