[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (3R,7aS)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

C27H27FN4O5S — CID 100887218

About [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (3R,7aS)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (3R,7aS)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (PubChem CID 100887218) has the molecular formula C27H27FN4O5S and a molecular weight of 538.60 g/mol. Its IUPAC name is [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (3R,7aS)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.

Molecular Properties

• Compound Name: [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (3R,7aS)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
• PubChem CID: 100887218
• Molecular Formula: C27H27FN4O5S
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.17
• IUPAC Name: [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (3R,7aS)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
• SMILES: Cc1c(NC(=O)[C@H](C)OC(=O)[C@@H]2CS[C@]3(c4ccc(F)cc4)CCC(=O)N23)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C27H27FN4O5S/c1-16-23(25(35)32(30(16)3)20-7-5-4-6-8-20)29-24(34)17(2)37-26(36)21-15-38-27(14-13-22(33)31(21)27)18-9-11-19(28)12-10-18/h4-12,17,21H,13-15H2,1-3H3,(H,29,34)/t17-,21-,27-/m0/s1
• InChIKey: UAGUUJAZAFUUQH-WNLMNSNFSA-N
• XLogP: 3.08
• TPSA: 102.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (3R,7aS)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?

The IUPAC name of [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (3R,7aS)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (CID 100887218) is [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (3R,7aS)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.

What is the SMILES notation for [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (3R,7aS)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?

The canonical SMILES for [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (3R,7aS)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is Cc1c(NC(=O)[C@H](C)OC(=O)[C@@H]2CS[C@]3(c4ccc(F)cc4)CCC(=O)N23)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (3R,7aS)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?

The InChIKey is UAGUUJAZAFUUQH-WNLMNSNFSA-N. The full InChI is InChI=1S/C27H27FN4O5S/c1-16-23(25(35)32(30(16)3)20-7-5-4-6-8-20)29-24(34)17(2)37-26(36)21-15-38-27(14-13-22(33)31(21)27)18-9-11-19(28)12-10-18/h4-12,17,21H,13-15H2,1-3H3,(H,29,34)/t17-,21-,27-/m0/s1.

What are the key properties of [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (3R,7aS)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?

[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (3R,7aS)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate has a molecular weight of 538.60 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (3R,7aS)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 100887218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).