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

C25H23N3O2S2 — CID 23095609

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

2-methyl-N-[4-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide (PubChem CID 23095609) has the molecular formula C25H23N3O2S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 2-methyl-N-[4-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide.

Molecular Properties

• Compound Name: 2-methyl-N-[4-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
• PubChem CID: 23095609
• Molecular Formula: C25H23N3O2S2
• Molecular Weight: 461.61 g/mol
• Exact Mass: 461.12
• IUPAC Name: 2-methyl-N-[4-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
• SMILES: Cc1ccc2nc(NC(=O)C(C)Sc3ccc(NC(=O)c4ccccc4C)cc3)sc2c1
• InChI: InChI=1S/C25H23N3O2S2/c1-15-8-13-21-22(14-15)32-25(27-21)28-23(29)17(3)31-19-11-9-18(10-12-19)26-24(30)20-7-5-4-6-16(20)2/h4-14,17H,1-3H3,(H,26,30)(H,27,28,29)
• InChIKey: SRRAGBLKNMCOKS-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.61
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-methyl-N-[4-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide (CID 23095609) is 2-methyl-N-[4-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide.

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

The canonical SMILES for 2-methyl-N-[4-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide is Cc1ccc2nc(NC(=O)C(C)Sc3ccc(NC(=O)c4ccccc4C)cc3)sc2c1.

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

The InChIKey is SRRAGBLKNMCOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2S2/c1-15-8-13-21-22(14-15)32-25(27-21)28-23(29)17(3)31-19-11-9-18(10-12-19)26-24(30)20-7-5-4-6-16(20)2/h4-14,17H,1-3H3,(H,26,30)(H,27,28,29).

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

2-methyl-N-[4-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide has a molecular weight of 461.61 g/mol, XLogP of 6.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[4-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 23095609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).