methyl 2-[4,5-dichloro-2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate

C24H25Cl2N3O5S2 — CID 43942297

About methyl 2-[4,5-dichloro-2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[4,5-dichloro-2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 43942297) has the molecular formula C24H25Cl2N3O5S2 and a molecular weight of 570.52 g/mol. Its IUPAC name is methyl 2-[4,5-dichloro-2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4,5-dichloro-2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 43942297
• Molecular Formula: C24H25Cl2N3O5S2
• Molecular Weight: 570.52 g/mol
• Exact Mass: 569.06
• IUPAC Name: methyl 2-[4,5-dichloro-2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate
• SMILES: CCC1CCCCN1S(=O)(=O)c1ccc(C(=O)/N=c2\sc3ccc(Cl)c(Cl)c3n2CC(=O)OC)cc1
• InChI: InChI=1S/C24H25Cl2N3O5S2/c1-3-16-6-4-5-13-29(16)36(32,33)17-9-7-15(8-10-17)23(31)27-24-28(14-20(30)34-2)22-19(35-24)12-11-18(25)21(22)26/h7-12,16H,3-6,13-14H2,1-2H3/b27-24-
• InChIKey: WOSUNPMJRFCZDJ-PNHLSOANSA-N
• XLogP: 4.88
• TPSA: 98.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.52
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4,5-dichloro-2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[4,5-dichloro-2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate (CID 43942297) is methyl 2-[4,5-dichloro-2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[4,5-dichloro-2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[4,5-dichloro-2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate is CCC1CCCCN1S(=O)(=O)c1ccc(C(=O)/N=c2\sc3ccc(Cl)c(Cl)c3n2CC(=O)OC)cc1.

What is the InChIKey of methyl 2-[4,5-dichloro-2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate?

The InChIKey is WOSUNPMJRFCZDJ-PNHLSOANSA-N. The full InChI is InChI=1S/C24H25Cl2N3O5S2/c1-3-16-6-4-5-13-29(16)36(32,33)17-9-7-15(8-10-17)23(31)27-24-28(14-20(30)34-2)22-19(35-24)12-11-18(25)21(22)26/h7-12,16H,3-6,13-14H2,1-2H3/b27-24-.

What are the key properties of methyl 2-[4,5-dichloro-2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate?

methyl 2-[4,5-dichloro-2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 570.52 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4,5-dichloro-2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43942297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).