2,4-dichloro-N-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide

C24H19Cl2N3O3S2 — CID 21168447

About 2,4-dichloro-N-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide

2,4-dichloro-N-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide (PubChem CID 21168447) has the molecular formula C24H19Cl2N3O3S2 and a molecular weight of 532.47 g/mol. Its IUPAC name is 2,4-dichloro-N-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide
• PubChem CID: 21168447
• Molecular Formula: C24H19Cl2N3O3S2
• Molecular Weight: 532.47 g/mol
• Exact Mass: 531.02
• IUPAC Name: 2,4-dichloro-N-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide
• SMILES: CCOc1ccc2nc(NC(=O)CSc3ccc(NC(=O)c4ccc(Cl)cc4Cl)cc3)sc2c1
• InChI: InChI=1S/C24H19Cl2N3O3S2/c1-2-32-16-6-10-20-21(12-16)34-24(28-20)29-22(30)13-33-17-7-4-15(5-8-17)27-23(31)18-9-3-14(25)11-19(18)26/h3-12H,2,13H2,1H3,(H,27,31)(H,28,29,30)
• InChIKey: CTCCYQFGJHSQAO-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.47
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide?

The IUPAC name of 2,4-dichloro-N-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide (CID 21168447) is 2,4-dichloro-N-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide.

What is the SMILES notation for 2,4-dichloro-N-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide?

The canonical SMILES for 2,4-dichloro-N-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide is CCOc1ccc2nc(NC(=O)CSc3ccc(NC(=O)c4ccc(Cl)cc4Cl)cc3)sc2c1.

What is the InChIKey of 2,4-dichloro-N-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide?

The InChIKey is CTCCYQFGJHSQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2N3O3S2/c1-2-32-16-6-10-20-21(12-16)34-24(28-20)29-22(30)13-33-17-7-4-15(5-8-17)27-23(31)18-9-3-14(25)11-19(18)26/h3-12H,2,13H2,1H3,(H,27,31)(H,28,29,30).

What are the key properties of 2,4-dichloro-N-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide?

2,4-dichloro-N-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide has a molecular weight of 532.47 g/mol, XLogP of 6.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 21168447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).