N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2-methoxy-5-methylphenyl)acetamide

C20H21ClN2O3S — CID 16912988

About N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2-methoxy-5-methylphenyl)acetamide

N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2-methoxy-5-methylphenyl)acetamide (PubChem CID 16912988) has the molecular formula C20H21ClN2O3S and a molecular weight of 404.92 g/mol. Its IUPAC name is N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2-methoxy-5-methylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2-methoxy-5-methylphenyl)acetamide
• PubChem CID: 16912988
• Molecular Formula: C20H21ClN2O3S
• Molecular Weight: 404.92 g/mol
• Exact Mass: 404.10
• IUPAC Name: N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2-methoxy-5-methylphenyl)acetamide
• SMILES: COCCn1/c(=N/C(=O)Cc2cc(C)ccc2OC)sc2cc(Cl)ccc21
• InChI: InChI=1S/C20H21ClN2O3S/c1-13-4-7-17(26-3)14(10-13)11-19(24)22-20-23(8-9-25-2)16-6-5-15(21)12-18(16)27-20/h4-7,10,12H,8-9,11H2,1-3H3/b22-20-
• InChIKey: VBOATKALCVBTAL-XDOYNYLZSA-N
• XLogP: 3.99
• TPSA: 52.82 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.92
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2-methoxy-5-methylphenyl)acetamide?

The IUPAC name of N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2-methoxy-5-methylphenyl)acetamide (CID 16912988) is N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2-methoxy-5-methylphenyl)acetamide.

What is the SMILES notation for N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2-methoxy-5-methylphenyl)acetamide?

The canonical SMILES for N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2-methoxy-5-methylphenyl)acetamide is COCCn1/c(=N/C(=O)Cc2cc(C)ccc2OC)sc2cc(Cl)ccc21.

What is the InChIKey of N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2-methoxy-5-methylphenyl)acetamide?

The InChIKey is VBOATKALCVBTAL-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H21ClN2O3S/c1-13-4-7-17(26-3)14(10-13)11-19(24)22-20-23(8-9-25-2)16-6-5-15(21)12-18(16)27-20/h4-7,10,12H,8-9,11H2,1-3H3/b22-20-.

What are the key properties of N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2-methoxy-5-methylphenyl)acetamide?

N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2-methoxy-5-methylphenyl)acetamide has a molecular weight of 404.92 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2-methoxy-5-methylphenyl)acetamide is sourced from PubChem (CID 16912988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).