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

C27H25Br2N3O2S — CID 97354326

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

ethyl 2-[(3S,3aS,7Z)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 97354326) has the molecular formula C27H25Br2N3O2S and a molecular weight of 615.39 g/mol. Its IUPAC name is ethyl 2-[(3S,3aS,7Z)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(3S,3aS,7Z)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 97354326
• Molecular Formula: C27H25Br2N3O2S
• Molecular Weight: 615.39 g/mol
• Exact Mass: 613.00
• IUPAC Name: ethyl 2-[(3S,3aS,7Z)-3-(4-bromophenyl)-7-[(4-bromophenyl)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(Br)cc4)CCC[C@H]3[C@H]2c2ccc(Br)cc2)nc1C
• InChI: InChI=1S/C27H25Br2N3O2S/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-/t22-,24-/m1/s1
• InChIKey: BYJMKMSLGWKHED-VCLWAVCTSA-N
• XLogP: 7.95
• 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	615.39
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[(3S,3aS,7Z)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 97354326) is ethyl 2-[(3S,3aS,7Z)-3-(4-bromophenyl)-7-[(4-bromophenyl)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-[(3S,3aS,7Z)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[(3S,3aS,7Z)-3-(4-bromophenyl)-7-[(4-bromophenyl)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(Br)cc4)CCC[C@H]3[C@H]2c2ccc(Br)cc2)nc1C.

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

The InChIKey is BYJMKMSLGWKHED-VCLWAVCTSA-N. The full InChI is InChI=1S/C27H25Br2N3O2S/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-/t22-,24-/m1/s1.

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

ethyl 2-[(3S,3aS,7Z)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 615.39 g/mol, XLogP of 7.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3S,3aS,7Z)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 97354326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).