(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (3S,7aR)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

C26H22FNO5S — CID 2496023

About (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (3S,7aR)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (3S,7aR)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (PubChem CID 2496023) has the molecular formula C26H22FNO5S and a molecular weight of 479.53 g/mol. Its IUPAC name is (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (3S,7aR)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.

Molecular Properties

• Compound Name: (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (3S,7aR)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
• PubChem CID: 2496023
• Molecular Formula: C26H22FNO5S
• Molecular Weight: 479.53 g/mol
• Exact Mass: 479.12
• IUPAC Name: (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (3S,7aR)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
• SMILES: O=C(OCc1cc(=O)oc2cc3c(cc12)CCC3)[C@H]1CS[C@@]2(c3ccc(F)cc3)CCC(=O)N12
• InChI: InChI=1S/C26H22FNO5S/c27-19-6-4-18(5-7-19)26-9-8-23(29)28(26)21(14-34-26)25(31)32-13-17-12-24(30)33-22-11-16-3-1-2-15(16)10-20(17)22/h4-7,10-12,21H,1-3,8-9,13-14H2/t21-,26-/m1/s1
• InChIKey: XUDIBKLJLGKZCZ-QFQXNSOFSA-N
• XLogP: 4.05
• TPSA: 76.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.53
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (3S,7aR)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?

The IUPAC name of (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (3S,7aR)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (CID 2496023) is (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (3S,7aR)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.

What is the SMILES notation for (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (3S,7aR)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?

The canonical SMILES for (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (3S,7aR)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is O=C(OCc1cc(=O)oc2cc3c(cc12)CCC3)[C@H]1CS[C@@]2(c3ccc(F)cc3)CCC(=O)N12.

What is the InChIKey of (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (3S,7aR)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?

The InChIKey is XUDIBKLJLGKZCZ-QFQXNSOFSA-N. The full InChI is InChI=1S/C26H22FNO5S/c27-19-6-4-18(5-7-19)26-9-8-23(29)28(26)21(14-34-26)25(31)32-13-17-12-24(30)33-22-11-16-3-1-2-15(16)10-20(17)22/h4-7,10-12,21H,1-3,8-9,13-14H2/t21-,26-/m1/s1.

What are the key properties of (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (3S,7aR)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?

(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (3S,7aR)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate has a molecular weight of 479.53 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (3S,7aR)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 2496023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).