2,6-dimethoxy-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide

C31H27N3O4S2 — CID 21170527

About 2,6-dimethoxy-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide

2,6-dimethoxy-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide (PubChem CID 21170527) has the molecular formula C31H27N3O4S2 and a molecular weight of 569.71 g/mol. Its IUPAC name is 2,6-dimethoxy-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide.

Molecular Properties

• Compound Name: 2,6-dimethoxy-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
• PubChem CID: 21170527
• Molecular Formula: C31H27N3O4S2
• Molecular Weight: 569.71 g/mol
• Exact Mass: 569.14
• IUPAC Name: 2,6-dimethoxy-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
• SMILES: COc1cccc(OC)c1C(=O)Nc1ccc(SC(C(=O)Nc2nc3ccc(C)cc3s2)c2ccccc2)cc1
• InChI: InChI=1S/C31H27N3O4S2/c1-19-12-17-23-26(18-19)40-31(33-23)34-30(36)28(20-8-5-4-6-9-20)39-22-15-13-21(14-16-22)32-29(35)27-24(37-2)10-7-11-25(27)38-3/h4-18,28H,1-3H3,(H,32,35)(H,33,34,36)
• InChIKey: YGMHKYZCGDAJAG-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 89.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.71
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?

The IUPAC name of 2,6-dimethoxy-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide (CID 21170527) is 2,6-dimethoxy-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide.

What is the SMILES notation for 2,6-dimethoxy-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?

The canonical SMILES for 2,6-dimethoxy-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide is COc1cccc(OC)c1C(=O)Nc1ccc(SC(C(=O)Nc2nc3ccc(C)cc3s2)c2ccccc2)cc1.

What is the InChIKey of 2,6-dimethoxy-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?

The InChIKey is YGMHKYZCGDAJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O4S2/c1-19-12-17-23-26(18-19)40-31(33-23)34-30(36)28(20-8-5-4-6-9-20)39-22-15-13-21(14-16-22)32-29(35)27-24(37-2)10-7-11-25(27)38-3/h4-18,28H,1-3H3,(H,32,35)(H,33,34,36).

What are the key properties of 2,6-dimethoxy-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?

2,6-dimethoxy-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide has a molecular weight of 569.71 g/mol, XLogP of 7.35, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dimethoxy-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 21170527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).