N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-[(4-methylphenyl)sulfonylamino]benzamide

C26H27N3O4S2 — CID 41004554

About N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-[(4-methylphenyl)sulfonylamino]benzamide

N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-[(4-methylphenyl)sulfonylamino]benzamide (PubChem CID 41004554) has the molecular formula C26H27N3O4S2 and a molecular weight of 509.65 g/mol. Its IUPAC name is N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-[(4-methylphenyl)sulfonylamino]benzamide.

Molecular Properties

• Compound Name: N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-[(4-methylphenyl)sulfonylamino]benzamide
• PubChem CID: 41004554
• Molecular Formula: C26H27N3O4S2
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.14
• IUPAC Name: N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-[(4-methylphenyl)sulfonylamino]benzamide
• SMILES: COCCn1/c(=N/C(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)sc2cc(C)c(C)cc21
• InChI: InChI=1S/C26H27N3O4S2/c1-17-8-10-22(11-9-17)35(31,32)28-21-7-5-6-20(16-21)25(30)27-26-29(12-13-33-4)23-14-18(2)19(3)15-24(23)34-26/h5-11,14-16,28H,12-13H2,1-4H3/b27-26-
• InChIKey: BYACTVFBWCNZQE-RQZHXJHFSA-N
• XLogP: 4.82
• TPSA: 89.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-[(4-methylphenyl)sulfonylamino]benzamide (CID 41004554) is N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-[(4-methylphenyl)sulfonylamino]benzamide.

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

The canonical SMILES for N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-[(4-methylphenyl)sulfonylamino]benzamide is COCCn1/c(=N/C(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)sc2cc(C)c(C)cc21.

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

The InChIKey is BYACTVFBWCNZQE-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H27N3O4S2/c1-17-8-10-22(11-9-17)35(31,32)28-21-7-5-6-20(16-21)25(30)27-26-29(12-13-33-4)23-14-18(2)19(3)15-24(23)34-26/h5-11,14-16,28H,12-13H2,1-4H3/b27-26-.

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

N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-[(4-methylphenyl)sulfonylamino]benzamide has a molecular weight of 509.65 g/mol, XLogP of 4.82, 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)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-[(4-methylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 41004554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).