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

C25H22FN3O3S2 — CID 23099602

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

N-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide (PubChem CID 23099602) has the molecular formula C25H22FN3O3S2 and a molecular weight of 495.60 g/mol. Its IUPAC name is N-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide
• PubChem CID: 23099602
• Molecular Formula: C25H22FN3O3S2
• Molecular Weight: 495.60 g/mol
• Exact Mass: 495.11
• IUPAC Name: N-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide
• SMILES: CCOc1ccc2nc(NC(=O)C(C)Sc3ccc(NC(=O)c4ccccc4F)cc3)sc2c1
• InChI: InChI=1S/C25H22FN3O3S2/c1-3-32-17-10-13-21-22(14-17)34-25(28-21)29-23(30)15(2)33-18-11-8-16(9-12-18)27-24(31)19-6-4-5-7-20(19)26/h4-15H,3H2,1-2H3,(H,27,31)(H,28,29,30)
• InChIKey: GRTXUTNYMNNYNK-UHFFFAOYSA-N
• XLogP: 6.21
• 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	495.60
LogP ≤ 5	6.21
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-fluorobenzamide?

The IUPAC name of N-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide (CID 23099602) is N-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide.

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

The canonical SMILES for N-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide is CCOc1ccc2nc(NC(=O)C(C)Sc3ccc(NC(=O)c4ccccc4F)cc3)sc2c1.

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

The InChIKey is GRTXUTNYMNNYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3S2/c1-3-32-17-10-13-21-22(14-17)34-25(28-21)29-23(30)15(2)33-18-11-8-16(9-12-18)27-24(31)19-6-4-5-7-20(19)26/h4-15H,3H2,1-2H3,(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-fluorobenzamide?

N-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide has a molecular weight of 495.60 g/mol, XLogP of 6.21, 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-fluorobenzamide is sourced from PubChem (CID 23099602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).