methyl 2-[2-(3-chlorobenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate

C20H19ClN2O3S — CID 40997170

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

methyl 2-[2-(3-chlorobenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate (PubChem CID 40997170) has the molecular formula C20H19ClN2O3S and a molecular weight of 402.90 g/mol. Its IUPAC name is methyl 2-[2-(3-chlorobenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-(3-chlorobenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 40997170
• Molecular Formula: C20H19ClN2O3S
• Molecular Weight: 402.90 g/mol
• Exact Mass: 402.08
• IUPAC Name: methyl 2-[2-(3-chlorobenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2cccc(Cl)c2)sc2cc(C(C)C)ccc21
• InChI: InChI=1S/C20H19ClN2O3S/c1-12(2)13-7-8-16-17(10-13)27-20(23(16)11-18(24)26-3)22-19(25)14-5-4-6-15(21)9-14/h4-10,12H,11H2,1-3H3/b22-20-
• InChIKey: PZLYPXPMQPBBGT-XDOYNYLZSA-N
• XLogP: 4.39
• TPSA: 60.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.90
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of methyl 2-[2-(3-chlorobenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate (CID 40997170) is methyl 2-[2-(3-chlorobenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for methyl 2-[2-(3-chlorobenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2cccc(Cl)c2)sc2cc(C(C)C)ccc21.

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

The InChIKey is PZLYPXPMQPBBGT-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H19ClN2O3S/c1-12(2)13-7-8-16-17(10-13)27-20(23(16)11-18(24)26-3)22-19(25)14-5-4-6-15(21)9-14/h4-10,12H,11H2,1-3H3/b22-20-.

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

methyl 2-[2-(3-chlorobenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 402.90 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(3-chlorobenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 40997170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).