2,4-dichloro-N-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide

C24H19Cl2N3O2S2 — CID 23764949

About 2,4-dichloro-N-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide

2,4-dichloro-N-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (PubChem CID 23764949) has the molecular formula C24H19Cl2N3O2S2 and a molecular weight of 516.48 g/mol. Its IUPAC name is 2,4-dichloro-N-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
• PubChem CID: 23764949
• Molecular Formula: C24H19Cl2N3O2S2
• Molecular Weight: 516.48 g/mol
• Exact Mass: 515.03
• IUPAC Name: 2,4-dichloro-N-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
• SMILES: Cc1cccc(C)c1NC(=O)CSc1nc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2s1
• InChI: InChI=1S/C24H19Cl2N3O2S2/c1-13-4-3-5-14(2)22(13)29-21(30)12-32-24-28-19-9-7-16(11-20(19)33-24)27-23(31)17-8-6-15(25)10-18(17)26/h3-11H,12H2,1-2H3,(H,27,31)(H,29,30)
• InChIKey: NGSLVXKASLBLJZ-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.48
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2,4-dichloro-N-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (CID 23764949) is 2,4-dichloro-N-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.

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

The canonical SMILES for 2,4-dichloro-N-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is Cc1cccc(C)c1NC(=O)CSc1nc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2s1.

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

The InChIKey is NGSLVXKASLBLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2N3O2S2/c1-13-4-3-5-14(2)22(13)29-21(30)12-32-24-28-19-9-7-16(11-20(19)33-24)27-23(31)17-8-6-15(25)10-18(17)26/h3-11H,12H2,1-2H3,(H,27,31)(H,29,30).

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

2,4-dichloro-N-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide has a molecular weight of 516.48 g/mol, XLogP of 7.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is sourced from PubChem (CID 23764949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).