methyl 2-[2-(2,5-dichlorobenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate

C19H16Cl2N2O3S — CID 41204777

About methyl 2-[2-(2,5-dichlorobenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-(2,5-dichlorobenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 41204777) has the molecular formula C19H16Cl2N2O3S and a molecular weight of 423.32 g/mol. Its IUPAC name is methyl 2-[2-(2,5-dichlorobenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-(2,5-dichlorobenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 41204777
• Molecular Formula: C19H16Cl2N2O3S
• Molecular Weight: 423.32 g/mol
• Exact Mass: 422.03
• IUPAC Name: methyl 2-[2-(2,5-dichlorobenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2cc(Cl)ccc2Cl)sc2c(C)cc(C)cc21
• InChI: InChI=1S/C19H16Cl2N2O3S/c1-10-6-11(2)17-15(7-10)23(9-16(24)26-3)19(27-17)22-18(25)13-8-12(20)4-5-14(13)21/h4-8H,9H2,1-3H3/b22-19-
• InChIKey: SCCPMLSSOVWLQT-QOCHGBHMSA-N
• XLogP: 4.54
• TPSA: 60.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.32
LogP ≤ 5	4.54
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-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[2-(2,5-dichlorobenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate (CID 41204777) is methyl 2-[2-(2,5-dichlorobenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[2-(2,5-dichlorobenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[2-(2,5-dichlorobenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2cc(Cl)ccc2Cl)sc2c(C)cc(C)cc21.

What is the InChIKey of methyl 2-[2-(2,5-dichlorobenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate?

The InChIKey is SCCPMLSSOVWLQT-QOCHGBHMSA-N. The full InChI is InChI=1S/C19H16Cl2N2O3S/c1-10-6-11(2)17-15(7-10)23(9-16(24)26-3)19(27-17)22-18(25)13-8-12(20)4-5-14(13)21/h4-8H,9H2,1-3H3/b22-19-.

What are the key properties of methyl 2-[2-(2,5-dichlorobenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate?

methyl 2-[2-(2,5-dichlorobenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 423.32 g/mol, XLogP of 4.54, 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-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41204777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).