ethyl 2-[(3R,3aR,7Z)-3-(2-chlorophenyl)-7-[(2-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate

C27H25Cl2N3O2S — CID 98675533

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

ethyl 2-[(3R,3aR,7Z)-3-(2-chlorophenyl)-7-[(2-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 98675533) has the molecular formula C27H25Cl2N3O2S and a molecular weight of 526.49 g/mol. Its IUPAC name is ethyl 2-[(3R,3aR,7Z)-3-(2-chlorophenyl)-7-[(2-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(3R,3aR,7Z)-3-(2-chlorophenyl)-7-[(2-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 98675533
• Molecular Formula: C27H25Cl2N3O2S
• Molecular Weight: 526.49 g/mol
• Exact Mass: 525.10
• IUPAC Name: ethyl 2-[(3R,3aR,7Z)-3-(2-chlorophenyl)-7-[(2-chlorophenyl)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\c4ccccc4Cl)CCC[C@@H]3[C@@H]2c2ccccc2Cl)nc1C
• InChI: InChI=1S/C27H25Cl2N3O2S/c1-3-34-26(33)25-16(2)30-27(35-25)32-24(19-11-5-7-14-22(19)29)20-12-8-10-18(23(20)31-32)15-17-9-4-6-13-21(17)28/h4-7,9,11,13-15,20,24H,3,8,10,12H2,1-2H3/b18-15-/t20-,24-/m0/s1
• InChIKey: XQCKTWAZUVVURB-HGMDASCUSA-N
• XLogP: 7.74
• TPSA: 54.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.49
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[(3R,3aR,7Z)-3-(2-chlorophenyl)-7-[(2-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 98675533) is ethyl 2-[(3R,3aR,7Z)-3-(2-chlorophenyl)-7-[(2-chlorophenyl)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-[(3R,3aR,7Z)-3-(2-chlorophenyl)-7-[(2-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[(3R,3aR,7Z)-3-(2-chlorophenyl)-7-[(2-chlorophenyl)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\c4ccccc4Cl)CCC[C@@H]3[C@@H]2c2ccccc2Cl)nc1C.

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

The InChIKey is XQCKTWAZUVVURB-HGMDASCUSA-N. The full InChI is InChI=1S/C27H25Cl2N3O2S/c1-3-34-26(33)25-16(2)30-27(35-25)32-24(19-11-5-7-14-22(19)29)20-12-8-10-18(23(20)31-32)15-17-9-4-6-13-21(17)28/h4-7,9,11,13-15,20,24H,3,8,10,12H2,1-2H3/b18-15-/t20-,24-/m0/s1.

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

ethyl 2-[(3R,3aR,7Z)-3-(2-chlorophenyl)-7-[(2-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 526.49 g/mol, XLogP of 7.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3R,3aR,7Z)-3-(2-chlorophenyl)-7-[(2-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 98675533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).