N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-[(4-methoxyphenyl)sulfonylamino]benzamide

C26H27N3O6S2 — CID 121043372

About N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-[(4-methoxyphenyl)sulfonylamino]benzamide

N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-[(4-methoxyphenyl)sulfonylamino]benzamide (PubChem CID 121043372) has the molecular formula C26H27N3O6S2 and a molecular weight of 541.65 g/mol. Its IUPAC name is N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-[(4-methoxyphenyl)sulfonylamino]benzamide.

Molecular Properties

• Compound Name: N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-[(4-methoxyphenyl)sulfonylamino]benzamide
• PubChem CID: 121043372
• Molecular Formula: C26H27N3O6S2
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.13
• IUPAC Name: N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-[(4-methoxyphenyl)sulfonylamino]benzamide
• SMILES: CCOc1ccc2c(c1)s/c(=N\C(=O)c1cccc(NS(=O)(=O)c3ccc(OC)cc3)c1)n2CCOC
• InChI: InChI=1S/C26H27N3O6S2/c1-4-35-21-10-13-23-24(17-21)36-26(29(23)14-15-33-2)27-25(30)18-6-5-7-19(16-18)28-37(31,32)22-11-8-20(34-3)9-12-22/h5-13,16-17,28H,4,14-15H2,1-3H3/b27-26-
• InChIKey: CWTZDIMGCIGEFE-RQZHXJHFSA-N
• XLogP: 4.30
• TPSA: 108.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-[(4-methoxyphenyl)sulfonylamino]benzamide?

The IUPAC name of N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-[(4-methoxyphenyl)sulfonylamino]benzamide (CID 121043372) is N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-[(4-methoxyphenyl)sulfonylamino]benzamide.

What is the SMILES notation for N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-[(4-methoxyphenyl)sulfonylamino]benzamide?

The canonical SMILES for N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-[(4-methoxyphenyl)sulfonylamino]benzamide is CCOc1ccc2c(c1)s/c(=N\C(=O)c1cccc(NS(=O)(=O)c3ccc(OC)cc3)c1)n2CCOC.

What is the InChIKey of N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-[(4-methoxyphenyl)sulfonylamino]benzamide?

The InChIKey is CWTZDIMGCIGEFE-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H27N3O6S2/c1-4-35-21-10-13-23-24(17-21)36-26(29(23)14-15-33-2)27-25(30)18-6-5-7-19(16-18)28-37(31,32)22-11-8-20(34-3)9-12-22/h5-13,16-17,28H,4,14-15H2,1-3H3/b27-26-.

What are the key properties of N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-[(4-methoxyphenyl)sulfonylamino]benzamide?

N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-[(4-methoxyphenyl)sulfonylamino]benzamide has a molecular weight of 541.65 g/mol, XLogP of 4.30, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-[(4-methoxyphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 121043372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).