N-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-2-[(4-methylphenyl)sulfonylamino]benzamide

C28H25N3O4S2 — CID 43938845

About N-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-2-[(4-methylphenyl)sulfonylamino]benzamide

N-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-2-[(4-methylphenyl)sulfonylamino]benzamide (PubChem CID 43938845) has the molecular formula C28H25N3O4S2 and a molecular weight of 531.66 g/mol. Its IUPAC name is N-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-2-[(4-methylphenyl)sulfonylamino]benzamide.

Molecular Properties

• Compound Name: N-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-2-[(4-methylphenyl)sulfonylamino]benzamide
• PubChem CID: 43938845
• Molecular Formula: C28H25N3O4S2
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.13
• IUPAC Name: N-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-2-[(4-methylphenyl)sulfonylamino]benzamide
• SMILES: COCCn1/c(=N/C(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)sc2c3ccccc3ccc21
• InChI: InChI=1S/C28H25N3O4S2/c1-19-11-14-21(15-12-19)37(33,34)30-24-10-6-5-9-23(24)27(32)29-28-31(17-18-35-2)25-16-13-20-7-3-4-8-22(20)26(25)36-28/h3-16,30H,17-18H2,1-2H3/b29-28-
• InChIKey: ZRADTIIZWQWFPE-ZIADKAODSA-N
• XLogP: 5.35
• TPSA: 89.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.66
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-2-[(4-methylphenyl)sulfonylamino]benzamide?

The IUPAC name of N-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-2-[(4-methylphenyl)sulfonylamino]benzamide (CID 43938845) is N-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-2-[(4-methylphenyl)sulfonylamino]benzamide.

What is the SMILES notation for N-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-2-[(4-methylphenyl)sulfonylamino]benzamide?

The canonical SMILES for N-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-2-[(4-methylphenyl)sulfonylamino]benzamide is COCCn1/c(=N/C(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)sc2c3ccccc3ccc21.

What is the InChIKey of N-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-2-[(4-methylphenyl)sulfonylamino]benzamide?

The InChIKey is ZRADTIIZWQWFPE-ZIADKAODSA-N. The full InChI is InChI=1S/C28H25N3O4S2/c1-19-11-14-21(15-12-19)37(33,34)30-24-10-6-5-9-23(24)27(32)29-28-31(17-18-35-2)25-16-13-20-7-3-4-8-22(20)26(25)36-28/h3-16,30H,17-18H2,1-2H3/b29-28-.

What are the key properties of N-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-2-[(4-methylphenyl)sulfonylamino]benzamide?

N-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-2-[(4-methylphenyl)sulfonylamino]benzamide has a molecular weight of 531.66 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-2-[(4-methylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 43938845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).