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

C21H19Cl2N3O5S2 — CID 43942008

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

methyl 2-[4,5-dichloro-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 43942008) has the molecular formula C21H19Cl2N3O5S2 and a molecular weight of 528.44 g/mol. Its IUPAC name is methyl 2-[4,5-dichloro-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4,5-dichloro-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 43942008
• Molecular Formula: C21H19Cl2N3O5S2
• Molecular Weight: 528.44 g/mol
• Exact Mass: 527.01
• IUPAC Name: methyl 2-[4,5-dichloro-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2ccc(Cl)c(Cl)c21
• InChI: InChI=1S/C21H19Cl2N3O5S2/c1-31-17(27)12-26-19-16(9-8-15(22)18(19)23)32-21(26)24-20(28)13-4-6-14(7-5-13)33(29,30)25-10-2-3-11-25/h4-9H,2-3,10-12H2,1H3/b24-21-
• InChIKey: IKDJONAMSRWLIQ-FLFQWRMESA-N
• XLogP: 3.71
• TPSA: 98.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.44
LogP ≤ 5	3.71
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-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[4,5-dichloro-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate (CID 43942008) is methyl 2-[4,5-dichloro-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for methyl 2-[4,5-dichloro-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2ccc(Cl)c(Cl)c21.

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

The InChIKey is IKDJONAMSRWLIQ-FLFQWRMESA-N. The full InChI is InChI=1S/C21H19Cl2N3O5S2/c1-31-17(27)12-26-19-16(9-8-15(22)18(19)23)32-21(26)24-20(28)13-4-6-14(7-5-13)33(29,30)25-10-2-3-11-25/h4-9H,2-3,10-12H2,1H3/b24-21-.

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

methyl 2-[4,5-dichloro-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 528.44 g/mol, XLogP of 3.71, 5 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-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43942008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).