N-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-ethoxybenzamide

C24H20ClN3O3S2 — CID 46264125

About N-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-ethoxybenzamide

N-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-ethoxybenzamide (PubChem CID 46264125) has the molecular formula C24H20ClN3O3S2 and a molecular weight of 498.03 g/mol. Its IUPAC name is N-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-ethoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-ethoxybenzamide
• PubChem CID: 46264125
• Molecular Formula: C24H20ClN3O3S2
• Molecular Weight: 498.03 g/mol
• Exact Mass: 497.06
• IUPAC Name: N-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-ethoxybenzamide
• SMILES: CCOc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4Cl)sc3c2)cc1
• InChI: InChI=1S/C24H20ClN3O3S2/c1-2-31-17-10-7-15(8-11-17)23(30)26-16-9-12-20-21(13-16)33-24(28-20)32-14-22(29)27-19-6-4-3-5-18(19)25/h3-13H,2,14H2,1H3,(H,26,30)(H,27,29)
• InChIKey: MVXZPUOBIFDAHH-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.03
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-ethoxybenzamide?

The IUPAC name of N-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-ethoxybenzamide (CID 46264125) is N-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-ethoxybenzamide.

What is the SMILES notation for N-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-ethoxybenzamide?

The canonical SMILES for N-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-ethoxybenzamide is CCOc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4Cl)sc3c2)cc1.

What is the InChIKey of N-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-ethoxybenzamide?

The InChIKey is MVXZPUOBIFDAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O3S2/c1-2-31-17-10-7-15(8-11-17)23(30)26-16-9-12-20-21(13-16)33-24(28-20)32-14-22(29)27-19-6-4-3-5-18(19)25/h3-13H,2,14H2,1H3,(H,26,30)(H,27,29).

What are the key properties of N-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-ethoxybenzamide?

N-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-ethoxybenzamide has a molecular weight of 498.03 g/mol, XLogP of 6.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-ethoxybenzamide is sourced from PubChem (CID 46264125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).