1-(3-chloro-4-methoxyphenyl)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]ethanone

C23H19ClN2O2S — CID 110827578

About 1-(3-chloro-4-methoxyphenyl)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]ethanone

1-(3-chloro-4-methoxyphenyl)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]ethanone (PubChem CID 110827578) has the molecular formula C23H19ClN2O2S and a molecular weight of 422.94 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]ethanone.

Molecular Properties

• Compound Name: 1-(3-chloro-4-methoxyphenyl)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]ethanone
• PubChem CID: 110827578
• Molecular Formula: C23H19ClN2O2S
• Molecular Weight: 422.94 g/mol
• Exact Mass: 422.09
• IUPAC Name: 1-(3-chloro-4-methoxyphenyl)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]ethanone
• SMILES: COc1ccc(C(=O)CNc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1Cl
• InChI: InChI=1S/C23H19ClN2O2S/c1-14-3-9-19-22(11-14)29-23(26-19)15-4-7-17(8-5-15)25-13-20(27)16-6-10-21(28-2)18(24)12-16/h3-12,25H,13H2,1-2H3
• InChIKey: NBZVWIORNMKLIZ-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.94
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]ethanone?

The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]ethanone (CID 110827578) is 1-(3-chloro-4-methoxyphenyl)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]ethanone.

What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]ethanone?

The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]ethanone is COc1ccc(C(=O)CNc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1Cl.

What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]ethanone?

The InChIKey is NBZVWIORNMKLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O2S/c1-14-3-9-19-22(11-14)29-23(26-19)15-4-7-17(8-5-15)25-13-20(27)16-6-10-21(28-2)18(24)12-16/h3-12,25H,13H2,1-2H3.

What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]ethanone?

1-(3-chloro-4-methoxyphenyl)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]ethanone has a molecular weight of 422.94 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-4-methoxyphenyl)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]ethanone is sourced from PubChem (CID 110827578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).