5-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one

C25H18ClF3N4O3S — CID 67241959

About 5-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one

5-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one (PubChem CID 67241959) has the molecular formula C25H18ClF3N4O3S and a molecular weight of 546.96 g/mol. Its IUPAC name is 5-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one.

Molecular Properties

• Compound Name: 5-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
• PubChem CID: 67241959
• Molecular Formula: C25H18ClF3N4O3S
• Molecular Weight: 546.96 g/mol
• Exact Mass: 546.07
• IUPAC Name: 5-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
• SMILES: O=C1N=C(N2CC3COC(=O)C3C2)SC1=Cc1ccc2c(cnn2Cc2ccc(Cl)cc2C(F)(F)F)c1
• InChI: InChI=1S/C25H18ClF3N4O3S/c26-17-3-2-14(19(7-17)25(27,28)29)10-33-20-4-1-13(5-15(20)8-30-33)6-21-22(34)31-24(37-21)32-9-16-12-36-23(35)18(16)11-32/h1-8,16,18H,9-12H2
• InChIKey: MKLXXWCPVVHUTH-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 76.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.96
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one?

The IUPAC name of 5-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one (CID 67241959) is 5-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one.

What is the SMILES notation for 5-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one?

The canonical SMILES for 5-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one is O=C1N=C(N2CC3COC(=O)C3C2)SC1=Cc1ccc2c(cnn2Cc2ccc(Cl)cc2C(F)(F)F)c1.

What is the InChIKey of 5-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one?

The InChIKey is MKLXXWCPVVHUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF3N4O3S/c26-17-3-2-14(19(7-17)25(27,28)29)10-33-20-4-1-13(5-15(20)8-30-33)6-21-22(34)31-24(37-21)32-9-16-12-36-23(35)18(16)11-32/h1-8,16,18H,9-12H2.

What are the key properties of 5-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one?

5-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one has a molecular weight of 546.96 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one is sourced from PubChem (CID 67241959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).