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

C26H25N3O3S2 — CID 23099221

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

N-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide (PubChem CID 23099221) has the molecular formula C26H25N3O3S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is N-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide
• PubChem CID: 23099221
• Molecular Formula: C26H25N3O3S2
• Molecular Weight: 491.64 g/mol
• Exact Mass: 491.13
• IUPAC Name: N-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide
• SMILES: CCOc1ccc2nc(NC(=O)C(C)Sc3ccc(NC(=O)c4ccccc4C)cc3)sc2c1
• InChI: InChI=1S/C26H25N3O3S2/c1-4-32-19-11-14-22-23(15-19)34-26(28-22)29-24(30)17(3)33-20-12-9-18(10-13-20)27-25(31)21-8-6-5-7-16(21)2/h5-15,17H,4H2,1-3H3,(H,27,31)(H,28,29,30)
• InChIKey: OGGDPCPYNYQZJQ-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.64
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide (CID 23099221) is N-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide.

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

The canonical SMILES for N-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide is CCOc1ccc2nc(NC(=O)C(C)Sc3ccc(NC(=O)c4ccccc4C)cc3)sc2c1.

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

The InChIKey is OGGDPCPYNYQZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S2/c1-4-32-19-11-14-22-23(15-19)34-26(28-22)29-24(30)17(3)33-20-12-9-18(10-13-20)27-25(31)21-8-6-5-7-16(21)2/h5-15,17H,4H2,1-3H3,(H,27,31)(H,28,29,30).

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

N-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide has a molecular weight of 491.64 g/mol, XLogP of 6.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide is sourced from PubChem (CID 23099221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).