2-[(3R,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole

C29H24BrN3S — CID 15317882

IUPAC2-[(3R,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole
SMILESBrc1ccc(-c2csc(N3N=C4/C(=C/c5ccccc5)CCC[C@@H]4[C@@H]3c3ccccc3)n2)cc1
InChIInChI=1S/C29H24BrN3S/c30-24-16-14-21(15-17-24)26-19-34-29(31-26)33-28(22-10-5-2-6-11-22)25-13-7-12-23(27(25)32-33)18-20-8-3-1-4-9-20/h1-6,8-11,14-19,25,28H,7,12-13H2/b23-18+/t25-,28-/m0/s1
InChIKeyXVNZJHOGCZZYMJ-YSFILUDLSA-N
MW526.50 g/mol
LogP8.37
Rot. Bonds4

About 2-[(3R,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole

2-[(3R,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole (PubChem CID 15317882) has the molecular formula C29H24BrN3S and a molecular weight of 526.50 g/mol. Its IUPAC name is 2-[(3R,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[(3R,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole
PubChem CID15317882
Molecular FormulaC29H24BrN3S
Molecular Weight526.50 g/mol
Exact Mass525.09
IUPAC Name2-[(3R,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole
SMILESBrc1ccc(-c2csc(N3N=C4/C(=C/c5ccccc5)CCC[C@@H]4[C@@H]3c3ccccc3)n2)cc1
InChIInChI=1S/C29H24BrN3S/c30-24-16-14-21(15-17-24)26-19-34-29(31-26)33-28(22-10-5-2-6-11-22)25-13-7-12-23(27(25)32-33)18-20-8-3-1-4-9-20/h1-6,8-11,14-19,25,28H,7,12-13H2/b23-18+/t25-,28-/m0/s1
InChIKeyXVNZJHOGCZZYMJ-YSFILUDLSA-N
XLogP8.37
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.50
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(3R,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole?
The IUPAC name of 2-[(3R,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole (CID 15317882) is 2-[(3R,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole.
What is the SMILES notation for 2-[(3R,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole?
The canonical SMILES for 2-[(3R,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole is Brc1ccc(-c2csc(N3N=C4/C(=C/c5ccccc5)CCC[C@@H]4[C@@H]3c3ccccc3)n2)cc1.
What is the InChIKey of 2-[(3R,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole?
The InChIKey is XVNZJHOGCZZYMJ-YSFILUDLSA-N. The full InChI is InChI=1S/C29H24BrN3S/c30-24-16-14-21(15-17-24)26-19-34-29(31-26)33-28(22-10-5-2-6-11-22)25-13-7-12-23(27(25)32-33)18-20-8-3-1-4-9-20/h1-6,8-11,14-19,25,28H,7,12-13H2/b23-18+/t25-,28-/m0/s1.
What are the key properties of 2-[(3R,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole?
2-[(3R,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole has a molecular weight of 526.50 g/mol, XLogP of 8.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole is sourced from PubChem (CID 15317882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).