[(3S,3aS,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone

C25H21Br2N3OS — CID 40737991

About [(3S,3aS,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone

[(3S,3aS,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone (PubChem CID 40737991) has the molecular formula C25H21Br2N3OS and a molecular weight of 571.34 g/mol. Its IUPAC name is [(3S,3aS,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone.

Molecular Properties

• Compound Name: [(3S,3aS,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
• PubChem CID: 40737991
• Molecular Formula: C25H21Br2N3OS
• Molecular Weight: 571.34 g/mol
• Exact Mass: 568.98
• IUPAC Name: [(3S,3aS,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
• SMILES: Cc1ncsc1C(=O)N1N=C2/C(=C/c3ccc(Br)cc3)CCC[C@H]2[C@H]1c1ccc(Br)cc1
• InChI: InChI=1S/C25H21Br2N3OS/c1-15-24(32-14-28-15)25(31)30-23(17-7-11-20(27)12-8-17)21-4-2-3-18(22(21)29-30)13-16-5-9-19(26)10-6-16/h5-14,21,23H,2-4H2,1H3/b18-13+/t21-,23-/m1/s1
• InChIKey: NZBAHRCKGSPNCE-UXVSBZDTSA-N
• XLogP: 7.41
• TPSA: 45.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.34
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of [(3S,3aS,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone (CID 40737991) is [(3S,3aS,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone.

What is the SMILES notation for [(3S,3aS,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?

The canonical SMILES for [(3S,3aS,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone is Cc1ncsc1C(=O)N1N=C2/C(=C/c3ccc(Br)cc3)CCC[C@H]2[C@H]1c1ccc(Br)cc1.

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

The InChIKey is NZBAHRCKGSPNCE-UXVSBZDTSA-N. The full InChI is InChI=1S/C25H21Br2N3OS/c1-15-24(32-14-28-15)25(31)30-23(17-7-11-20(27)12-8-17)21-4-2-3-18(22(21)29-30)13-16-5-9-19(26)10-6-16/h5-14,21,23H,2-4H2,1H3/b18-13+/t21-,23-/m1/s1.

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

[(3S,3aS,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone has a molecular weight of 571.34 g/mol, XLogP of 7.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,3aS,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 40737991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).