2-chloro-N-[2-[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide

C26H24ClN3O2S2 — CID 5031913

About 2-chloro-N-[2-[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide

2-chloro-N-[2-[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (PubChem CID 5031913) has the molecular formula C26H24ClN3O2S2 and a molecular weight of 510.08 g/mol. Its IUPAC name is 2-chloro-N-[2-[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
• PubChem CID: 5031913
• Molecular Formula: C26H24ClN3O2S2
• Molecular Weight: 510.08 g/mol
• Exact Mass: 509.10
• IUPAC Name: 2-chloro-N-[2-[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
• SMILES: Cc1cc(C)c(NC(=O)C(C)Sc2nc3ccc(NC(=O)c4ccccc4Cl)cc3s2)c(C)c1
• InChI: InChI=1S/C26H24ClN3O2S2/c1-14-11-15(2)23(16(3)12-14)30-24(31)17(4)33-26-29-21-10-9-18(13-22(21)34-26)28-25(32)19-7-5-6-8-20(19)27/h5-13,17H,1-4H3,(H,28,32)(H,30,31)
• InChIKey: VETHNKNBZGFVSB-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.08
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

The IUPAC name of 2-chloro-N-[2-[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (CID 5031913) is 2-chloro-N-[2-[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.

What is the SMILES notation for 2-chloro-N-[2-[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

The canonical SMILES for 2-chloro-N-[2-[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is Cc1cc(C)c(NC(=O)C(C)Sc2nc3ccc(NC(=O)c4ccccc4Cl)cc3s2)c(C)c1.

What is the InChIKey of 2-chloro-N-[2-[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

The InChIKey is VETHNKNBZGFVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O2S2/c1-14-11-15(2)23(16(3)12-14)30-24(31)17(4)33-26-29-21-10-9-18(13-22(21)34-26)28-25(32)19-7-5-6-8-20(19)27/h5-13,17H,1-4H3,(H,28,32)(H,30,31).

What are the key properties of 2-chloro-N-[2-[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

2-chloro-N-[2-[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide has a molecular weight of 510.08 g/mol, XLogP of 7.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is sourced from PubChem (CID 5031913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).