N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide

C23H25Cl2N3O4S2 — CID 43938813

About N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide

N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 43938813) has the molecular formula C23H25Cl2N3O4S2 and a molecular weight of 542.51 g/mol. Its IUPAC name is N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

• Compound Name: N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
• PubChem CID: 43938813
• Molecular Formula: C23H25Cl2N3O4S2
• Molecular Weight: 542.51 g/mol
• Exact Mass: 541.07
• IUPAC Name: N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
• SMILES: COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC(C)C3)cc2)sc2cc(Cl)cc(Cl)c21
• InChI: InChI=1S/C23H25Cl2N3O4S2/c1-15-4-3-9-27(14-15)34(30,31)18-7-5-16(6-8-18)22(29)26-23-28(10-11-32-2)21-19(25)12-17(24)13-20(21)33-23/h5-8,12-13,15H,3-4,9-11,14H2,1-2H3/b26-23-
• InChIKey: IWUCRQXKQLNKEG-RWEWTDSWSA-N
• XLogP: 4.82
• TPSA: 80.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.51
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?

The IUPAC name of N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide (CID 43938813) is N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide.

What is the SMILES notation for N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?

The canonical SMILES for N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide is COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC(C)C3)cc2)sc2cc(Cl)cc(Cl)c21.

What is the InChIKey of N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?

The InChIKey is IWUCRQXKQLNKEG-RWEWTDSWSA-N. The full InChI is InChI=1S/C23H25Cl2N3O4S2/c1-15-4-3-9-27(14-15)34(30,31)18-7-5-16(6-8-18)22(29)26-23-28(10-11-32-2)21-19(25)12-17(24)13-20(21)33-23/h5-8,12-13,15H,3-4,9-11,14H2,1-2H3/b26-23-.

What are the key properties of N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?

N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 542.51 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 43938813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).