N-[2-acetamido-6-(2-chloro-5-fluorophenyl)-8-oxo-6,7-dihydropyrrolo[3,4-e][1,3]benzothiazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C25H14ClF5N4O3S — CID 170750277

About N-[2-acetamido-6-(2-chloro-5-fluorophenyl)-8-oxo-6,7-dihydropyrrolo[3,4-e][1,3]benzothiazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[2-acetamido-6-(2-chloro-5-fluorophenyl)-8-oxo-6,7-dihydropyrrolo[3,4-e][1,3]benzothiazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 170750277) has the molecular formula C25H14ClF5N4O3S and a molecular weight of 580.92 g/mol. Its IUPAC name is N-[2-acetamido-6-(2-chloro-5-fluorophenyl)-8-oxo-6,7-dihydropyrrolo[3,4-e][1,3]benzothiazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-acetamido-6-(2-chloro-5-fluorophenyl)-8-oxo-6,7-dihydropyrrolo[3,4-e][1,3]benzothiazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 170750277
• Molecular Formula: C25H14ClF5N4O3S
• Molecular Weight: 580.92 g/mol
• Exact Mass: 580.04
• IUPAC Name: N-[2-acetamido-6-(2-chloro-5-fluorophenyl)-8-oxo-6,7-dihydropyrrolo[3,4-e][1,3]benzothiazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: CC(=O)Nc1nc2c3c(c(NC(=O)c4cc(F)cc(C(F)(F)F)c4)cc2s1)C(c1cc(F)ccc1Cl)NC3=O
• InChI: InChI=1S/C25H14ClF5N4O3S/c1-9(36)32-24-35-21-17(39-24)8-16(33-22(37)10-4-11(25(29,30)31)6-13(28)5-10)18-19(21)23(38)34-20(18)14-7-12(27)2-3-15(14)26/h2-8,20H,1H3,(H,33,37)(H,34,38)(H,32,35,36)
• InChIKey: AXJCGNOHNBUFMP-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.92
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-acetamido-6-(2-chloro-5-fluorophenyl)-8-oxo-6,7-dihydropyrrolo[3,4-e][1,3]benzothiazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-acetamido-6-(2-chloro-5-fluorophenyl)-8-oxo-6,7-dihydropyrrolo[3,4-e][1,3]benzothiazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 170750277) is N-[2-acetamido-6-(2-chloro-5-fluorophenyl)-8-oxo-6,7-dihydropyrrolo[3,4-e][1,3]benzothiazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-acetamido-6-(2-chloro-5-fluorophenyl)-8-oxo-6,7-dihydropyrrolo[3,4-e][1,3]benzothiazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-acetamido-6-(2-chloro-5-fluorophenyl)-8-oxo-6,7-dihydropyrrolo[3,4-e][1,3]benzothiazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide is CC(=O)Nc1nc2c3c(c(NC(=O)c4cc(F)cc(C(F)(F)F)c4)cc2s1)C(c1cc(F)ccc1Cl)NC3=O.

What is the InChIKey of N-[2-acetamido-6-(2-chloro-5-fluorophenyl)-8-oxo-6,7-dihydropyrrolo[3,4-e][1,3]benzothiazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is AXJCGNOHNBUFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14ClF5N4O3S/c1-9(36)32-24-35-21-17(39-24)8-16(33-22(37)10-4-11(25(29,30)31)6-13(28)5-10)18-19(21)23(38)34-20(18)14-7-12(27)2-3-15(14)26/h2-8,20H,1H3,(H,33,37)(H,34,38)(H,32,35,36).

What are the key properties of N-[2-acetamido-6-(2-chloro-5-fluorophenyl)-8-oxo-6,7-dihydropyrrolo[3,4-e][1,3]benzothiazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

N-[2-acetamido-6-(2-chloro-5-fluorophenyl)-8-oxo-6,7-dihydropyrrolo[3,4-e][1,3]benzothiazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 580.92 g/mol, XLogP of 6.29, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-acetamido-6-(2-chloro-5-fluorophenyl)-8-oxo-6,7-dihydropyrrolo[3,4-e][1,3]benzothiazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 170750277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).