2-[[6-[(4-ethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide

C25H24N4O2S2 — CID 46269509

About 2-[[6-[(4-ethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide

2-[[6-[(4-ethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide (PubChem CID 46269509) has the molecular formula C25H24N4O2S2 and a molecular weight of 476.63 g/mol. Its IUPAC name is 2-[[6-[(4-ethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[6-[(4-ethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
• PubChem CID: 46269509
• Molecular Formula: C25H24N4O2S2
• Molecular Weight: 476.63 g/mol
• Exact Mass: 476.13
• IUPAC Name: 2-[[6-[(4-ethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
• SMILES: CCc1ccc(NC(=O)Nc2ccc3nc(SCC(=O)Nc4cccc(C)c4)sc3c2)cc1
• InChI: InChI=1S/C25H24N4O2S2/c1-3-17-7-9-18(10-8-17)27-24(31)28-20-11-12-21-22(14-20)33-25(29-21)32-15-23(30)26-19-6-4-5-16(2)13-19/h4-14H,3,15H2,1-2H3,(H,26,30)(H2,27,28,31)
• InChIKey: MKPVQJXKBQGWBR-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 83.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.63
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(4-ethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide?

The IUPAC name of 2-[[6-[(4-ethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide (CID 46269509) is 2-[[6-[(4-ethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide.

What is the SMILES notation for 2-[[6-[(4-ethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide?

The canonical SMILES for 2-[[6-[(4-ethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide is CCc1ccc(NC(=O)Nc2ccc3nc(SCC(=O)Nc4cccc(C)c4)sc3c2)cc1.

What is the InChIKey of 2-[[6-[(4-ethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide?

The InChIKey is MKPVQJXKBQGWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S2/c1-3-17-7-9-18(10-8-17)27-24(31)28-20-11-12-21-22(14-20)33-25(29-21)32-15-23(30)26-19-6-4-5-16(2)13-19/h4-14H,3,15H2,1-2H3,(H,26,30)(H2,27,28,31).

What are the key properties of 2-[[6-[(4-ethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide?

2-[[6-[(4-ethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide has a molecular weight of 476.63 g/mol, XLogP of 6.54, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[(4-ethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 46269509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).