methyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate

C18H14Cl2N2O3S — CID 4592349

About methyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 4592349) has the molecular formula C18H14Cl2N2O3S and a molecular weight of 409.29 g/mol. Its IUPAC name is methyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 4592349
• Molecular Formula: C18H14Cl2N2O3S
• Molecular Weight: 409.29 g/mol
• Exact Mass: 408.01
• IUPAC Name: methyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2cc(Cl)ccc2Cl)sc2cc(C)ccc21
• InChI: InChI=1S/C18H14Cl2N2O3S/c1-10-3-6-14-15(7-10)26-18(22(14)9-16(23)25-2)21-17(24)12-8-11(19)4-5-13(12)20/h3-8H,9H2,1-2H3/b21-18-
• InChIKey: XKQVEUXOQAKUNR-UZYVYHOESA-N
• XLogP: 4.23
• TPSA: 60.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.29
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate (CID 4592349) is methyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2cc(Cl)ccc2Cl)sc2cc(C)ccc21.

What is the InChIKey of methyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate?

The InChIKey is XKQVEUXOQAKUNR-UZYVYHOESA-N. The full InChI is InChI=1S/C18H14Cl2N2O3S/c1-10-3-6-14-15(7-10)26-18(22(14)9-16(23)25-2)21-17(24)12-8-11(19)4-5-13(12)20/h3-8H,9H2,1-2H3/b21-18-.

What are the key properties of methyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate?

methyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 409.29 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4592349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).