4-[2-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]benzene-1,2-diol

C29H25N3O2S — CID 7154908

IUPAC4-[2-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]benzene-1,2-diol
SMILESOc1ccc(-c2csc(N3N=C4/C(=C/c5ccccc5)CCC[C@H]4[C@H]3c3ccccc3)n2)cc1O
InChIInChI=1S/C29H25N3O2S/c33-25-15-14-21(17-26(25)34)24-18-35-29(30-24)32-28(20-10-5-2-6-11-20)23-13-7-12-22(27(23)31-32)16-19-8-3-1-4-9-19/h1-6,8-11,14-18,23,28,33-34H,7,12-13H2/b22-16+/t23-,28-/m1/s1
InChIKeySAADEGLEQOIOKS-NGUIZJDYSA-N
MW479.61 g/mol
LogP7.02
Rot. Bonds4

About 4-[2-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]benzene-1,2-diol

4-[2-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]benzene-1,2-diol (PubChem CID 7154908) has the molecular formula C29H25N3O2S and a molecular weight of 479.61 g/mol. Its IUPAC name is 4-[2-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]benzene-1,2-diol
PubChem CID7154908
Molecular FormulaC29H25N3O2S
Molecular Weight479.61 g/mol
Exact Mass479.17
IUPAC Name4-[2-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]benzene-1,2-diol
SMILESOc1ccc(-c2csc(N3N=C4/C(=C/c5ccccc5)CCC[C@H]4[C@H]3c3ccccc3)n2)cc1O
InChIInChI=1S/C29H25N3O2S/c33-25-15-14-21(17-26(25)34)24-18-35-29(30-24)32-28(20-10-5-2-6-11-20)23-13-7-12-22(27(23)31-32)16-19-8-3-1-4-9-19/h1-6,8-11,14-18,23,28,33-34H,7,12-13H2/b22-16+/t23-,28-/m1/s1
InChIKeySAADEGLEQOIOKS-NGUIZJDYSA-N
XLogP7.02
TPSA68.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.61
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]benzene-1,2-diol?
The IUPAC name of 4-[2-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]benzene-1,2-diol (CID 7154908) is 4-[2-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]benzene-1,2-diol?
The canonical SMILES for 4-[2-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]benzene-1,2-diol is Oc1ccc(-c2csc(N3N=C4/C(=C/c5ccccc5)CCC[C@H]4[C@H]3c3ccccc3)n2)cc1O.
What is the InChIKey of 4-[2-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]benzene-1,2-diol?
The InChIKey is SAADEGLEQOIOKS-NGUIZJDYSA-N. The full InChI is InChI=1S/C29H25N3O2S/c33-25-15-14-21(17-26(25)34)24-18-35-29(30-24)32-28(20-10-5-2-6-11-20)23-13-7-12-22(27(23)31-32)16-19-8-3-1-4-9-19/h1-6,8-11,14-18,23,28,33-34H,7,12-13H2/b22-16+/t23-,28-/m1/s1.
What are the key properties of 4-[2-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]benzene-1,2-diol?
4-[2-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]benzene-1,2-diol has a molecular weight of 479.61 g/mol, XLogP of 7.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]benzene-1,2-diol is sourced from PubChem (CID 7154908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).