ethyl 2-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate

C27H25F2N3O2S — CID 6110315

About ethyl 2-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 6110315) has the molecular formula C27H25F2N3O2S and a molecular weight of 493.58 g/mol. Its IUPAC name is ethyl 2-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 6110315
• Molecular Formula: C27H25F2N3O2S
• Molecular Weight: 493.58 g/mol
• Exact Mass: 493.16
• IUPAC Name: ethyl 2-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(N2N=C3/C(=C/c4ccc(F)cc4)CCCC3C2c2ccc(F)cc2)nc1C
• InChI: InChI=1S/C27H25F2N3O2S/c1-3-34-26(33)25-16(2)30-27(35-25)32-24(18-9-13-21(29)14-10-18)22-6-4-5-19(23(22)31-32)15-17-7-11-20(28)12-8-17/h7-15,22,24H,3-6H2,1-2H3/b19-15+
• InChIKey: XWRPAWLTYVMIQM-XDJHFCHBSA-N
• XLogP: 6.71
• TPSA: 54.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.58
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 6110315) is ethyl 2-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2N=C3/C(=C/c4ccc(F)cc4)CCCC3C2c2ccc(F)cc2)nc1C.

What is the InChIKey of ethyl 2-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is XWRPAWLTYVMIQM-XDJHFCHBSA-N. The full InChI is InChI=1S/C27H25F2N3O2S/c1-3-34-26(33)25-16(2)30-27(35-25)32-24(18-9-13-21(29)14-10-18)22-6-4-5-19(23(22)31-32)15-17-7-11-20(28)12-8-17/h7-15,22,24H,3-6H2,1-2H3/b19-15+.

What are the key properties of ethyl 2-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?

ethyl 2-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 493.58 g/mol, XLogP of 6.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 6110315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).