N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-ethylphenyl)-N-(oxolan-2-ylmethyl)acetamide

C23H25ClN2O2S — CID 43990106

About N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-ethylphenyl)-N-(oxolan-2-ylmethyl)acetamide

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-ethylphenyl)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 43990106) has the molecular formula C23H25ClN2O2S and a molecular weight of 428.99 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-ethylphenyl)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-ethylphenyl)-N-(oxolan-2-ylmethyl)acetamide
• PubChem CID: 43990106
• Molecular Formula: C23H25ClN2O2S
• Molecular Weight: 428.99 g/mol
• Exact Mass: 428.13
• IUPAC Name: N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-ethylphenyl)-N-(oxolan-2-ylmethyl)acetamide
• SMILES: CCc1ccc(CC(=O)N(CC2CCCO2)c2nc3c(C)cc(Cl)cc3s2)cc1
• InChI: InChI=1S/C23H25ClN2O2S/c1-3-16-6-8-17(9-7-16)12-21(27)26(14-19-5-4-10-28-19)23-25-22-15(2)11-18(24)13-20(22)29-23/h6-9,11,13,19H,3-5,10,12,14H2,1-2H3
• InChIKey: LBPIUXSLPXGDFT-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 42.43 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.99
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-ethylphenyl)-N-(oxolan-2-ylmethyl)acetamide?

The IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-ethylphenyl)-N-(oxolan-2-ylmethyl)acetamide (CID 43990106) is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-ethylphenyl)-N-(oxolan-2-ylmethyl)acetamide.

What is the SMILES notation for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-ethylphenyl)-N-(oxolan-2-ylmethyl)acetamide?

The canonical SMILES for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-ethylphenyl)-N-(oxolan-2-ylmethyl)acetamide is CCc1ccc(CC(=O)N(CC2CCCO2)c2nc3c(C)cc(Cl)cc3s2)cc1.

What is the InChIKey of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-ethylphenyl)-N-(oxolan-2-ylmethyl)acetamide?

The InChIKey is LBPIUXSLPXGDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O2S/c1-3-16-6-8-17(9-7-16)12-21(27)26(14-19-5-4-10-28-19)23-25-22-15(2)11-18(24)13-20(22)29-23/h6-9,11,13,19H,3-5,10,12,14H2,1-2H3.

What are the key properties of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-ethylphenyl)-N-(oxolan-2-ylmethyl)acetamide?

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-ethylphenyl)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 428.99 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-ethylphenyl)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 43990106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).