2-[2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]benzo[f]chromen-3-one

C36H27N3O2S — CID 171976902

IUPAC2-[2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]benzo[f]chromen-3-one
SMILESO=c1oc2ccc3ccccc3c2cc1-c1csc(N2N=C3/C(=C/c4ccccc4)CCCC3C2c2ccccc2)n1
InChIInChI=1S/C36H27N3O2S/c40-35-30(21-29-27-16-8-7-12-24(27)18-19-32(29)41-35)31-22-42-36(37-31)39-34(25-13-5-2-6-14-25)28-17-9-15-26(33(28)38-39)20-23-10-3-1-4-11-23/h1-8,10-14,16,18-22,28,34H,9,15,17H2/b26-20+
InChIKeyFHPQNCFHKSXBBS-LHLOQNFPSA-N
MW565.70 g/mol
LogP8.87
Rot. Bonds4

About 2-[2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]benzo[f]chromen-3-one

2-[2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]benzo[f]chromen-3-one (PubChem CID 171976902) has the molecular formula C36H27N3O2S and a molecular weight of 565.70 g/mol. Its IUPAC name is 2-[2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name2-[2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]benzo[f]chromen-3-one
PubChem CID171976902
Molecular FormulaC36H27N3O2S
Molecular Weight565.70 g/mol
Exact Mass565.18
IUPAC Name2-[2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]benzo[f]chromen-3-one
SMILESO=c1oc2ccc3ccccc3c2cc1-c1csc(N2N=C3/C(=C/c4ccccc4)CCCC3C2c2ccccc2)n1
InChIInChI=1S/C36H27N3O2S/c40-35-30(21-29-27-16-8-7-12-24(27)18-19-32(29)41-35)31-22-42-36(37-31)39-34(25-13-5-2-6-14-25)28-17-9-15-26(33(28)38-39)20-23-10-3-1-4-11-23/h1-8,10-14,16,18-22,28,34H,9,15,17H2/b26-20+
InChIKeyFHPQNCFHKSXBBS-LHLOQNFPSA-N
XLogP8.87
TPSA58.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.70
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]benzo[f]chromen-3-one?
The IUPAC name of 2-[2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]benzo[f]chromen-3-one (CID 171976902) is 2-[2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]benzo[f]chromen-3-one.
What is the SMILES notation for 2-[2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]benzo[f]chromen-3-one?
The canonical SMILES for 2-[2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]benzo[f]chromen-3-one is O=c1oc2ccc3ccccc3c2cc1-c1csc(N2N=C3/C(=C/c4ccccc4)CCCC3C2c2ccccc2)n1.
What is the InChIKey of 2-[2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]benzo[f]chromen-3-one?
The InChIKey is FHPQNCFHKSXBBS-LHLOQNFPSA-N. The full InChI is InChI=1S/C36H27N3O2S/c40-35-30(21-29-27-16-8-7-12-24(27)18-19-32(29)41-35)31-22-42-36(37-31)39-34(25-13-5-2-6-14-25)28-17-9-15-26(33(28)38-39)20-23-10-3-1-4-11-23/h1-8,10-14,16,18-22,28,34H,9,15,17H2/b26-20+.
What are the key properties of 2-[2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]benzo[f]chromen-3-one?
2-[2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]benzo[f]chromen-3-one has a molecular weight of 565.70 g/mol, XLogP of 8.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]benzo[f]chromen-3-one is sourced from PubChem (CID 171976902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).