N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(propan-2-yl)sulfamoyl]benzamide

C23H29N3O6S2 — CID 121055406

About N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(propan-2-yl)sulfamoyl]benzamide

N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(propan-2-yl)sulfamoyl]benzamide (PubChem CID 121055406) has the molecular formula C23H29N3O6S2 and a molecular weight of 507.63 g/mol. Its IUPAC name is N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(propan-2-yl)sulfamoyl]benzamide.

Molecular Properties

• Compound Name: N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(propan-2-yl)sulfamoyl]benzamide
• PubChem CID: 121055406
• Molecular Formula: C23H29N3O6S2
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.15
• IUPAC Name: N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(propan-2-yl)sulfamoyl]benzamide
• SMILES: COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C(C)C)cc2)sc2c(OC)ccc(OC)c21
• InChI: InChI=1S/C23H29N3O6S2/c1-15(2)25(3)34(28,29)17-9-7-16(8-10-17)22(27)24-23-26(13-14-30-4)20-18(31-5)11-12-19(32-6)21(20)33-23/h7-12,15H,13-14H2,1-6H3/b24-23-
• InChIKey: GXJFWGDHJGYXDV-VHXPQNKSSA-N
• XLogP: 3.14
• TPSA: 99.43 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(propan-2-yl)sulfamoyl]benzamide?

The IUPAC name of N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(propan-2-yl)sulfamoyl]benzamide (CID 121055406) is N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(propan-2-yl)sulfamoyl]benzamide.

What is the SMILES notation for N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(propan-2-yl)sulfamoyl]benzamide?

The canonical SMILES for N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(propan-2-yl)sulfamoyl]benzamide is COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C(C)C)cc2)sc2c(OC)ccc(OC)c21.

What is the InChIKey of N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(propan-2-yl)sulfamoyl]benzamide?

The InChIKey is GXJFWGDHJGYXDV-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H29N3O6S2/c1-15(2)25(3)34(28,29)17-9-7-16(8-10-17)22(27)24-23-26(13-14-30-4)20-18(31-5)11-12-19(32-6)21(20)33-23/h7-12,15H,13-14H2,1-6H3/b24-23-.

What are the key properties of N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(propan-2-yl)sulfamoyl]benzamide?

N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(propan-2-yl)sulfamoyl]benzamide has a molecular weight of 507.63 g/mol, XLogP of 3.14, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(propan-2-yl)sulfamoyl]benzamide is sourced from PubChem (CID 121055406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).