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

C20H22N2O6S2 — CID 16848947

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

2,5-dimethoxy-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 16848947) has the molecular formula C20H22N2O6S2 and a molecular weight of 450.54 g/mol. Its IUPAC name is 2,5-dimethoxy-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

• Compound Name: 2,5-dimethoxy-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
• PubChem CID: 16848947
• Molecular Formula: C20H22N2O6S2
• Molecular Weight: 450.54 g/mol
• Exact Mass: 450.09
• IUPAC Name: 2,5-dimethoxy-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
• SMILES: COCCn1/c(=N/C(=O)c2cc(OC)ccc2OC)sc2cc(S(C)(=O)=O)ccc21
• InChI: InChI=1S/C20H22N2O6S2/c1-26-10-9-22-16-7-6-14(30(4,24)25)12-18(16)29-20(22)21-19(23)15-11-13(27-2)5-8-17(15)28-3/h5-8,11-12H,9-10H2,1-4H3/b21-20-
• InChIKey: CVVKWMYULNABEV-MRCUWXFGSA-N
• XLogP: 2.51
• TPSA: 96.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.54
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2,5-dimethoxy-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide (CID 16848947) is 2,5-dimethoxy-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide.

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

The canonical SMILES for 2,5-dimethoxy-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide is COCCn1/c(=N/C(=O)c2cc(OC)ccc2OC)sc2cc(S(C)(=O)=O)ccc21.

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

The InChIKey is CVVKWMYULNABEV-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H22N2O6S2/c1-26-10-9-22-16-7-6-14(30(4,24)25)12-18(16)29-20(22)21-19(23)15-11-13(27-2)5-8-17(15)28-3/h5-8,11-12H,9-10H2,1-4H3/b21-20-.

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

2,5-dimethoxy-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 450.54 g/mol, XLogP of 2.51, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dimethoxy-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 16848947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).