3-[2-[(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]-6-bromochromen-2-one

C32H24BrN3O2S — CID 98169344

IUPAC3-[2-[(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]-6-bromochromen-2-one
SMILESO=c1oc2ccc(Br)cc2cc1-c1csc(N2N=C3/C(=C\c4ccccc4)CCC[C@@H]3[C@@H]2c2ccccc2)n1
InChIInChI=1S/C32H24BrN3O2S/c33-24-14-15-28-23(17-24)18-26(31(37)38-28)27-19-39-32(34-27)36-30(21-10-5-2-6-11-21)25-13-7-12-22(29(25)35-36)16-20-8-3-1-4-9-20/h1-6,8-11,14-19,25,30H,7,12-13H2/b22-16-/t25-,30-/m0/s1
InChIKeyJXGIBAXFHLPEMJ-SJUNFEGDSA-N
MW594.53 g/mol
LogP8.48
Rot. Bonds4

About 3-[2-[(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]-6-bromochromen-2-one

3-[2-[(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]-6-bromochromen-2-one (PubChem CID 98169344) has the molecular formula C32H24BrN3O2S and a molecular weight of 594.53 g/mol. Its IUPAC name is 3-[2-[(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]-6-bromochromen-2-one.

Molecular Properties

Compound Name3-[2-[(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]-6-bromochromen-2-one
PubChem CID98169344
Molecular FormulaC32H24BrN3O2S
Molecular Weight594.53 g/mol
Exact Mass593.08
IUPAC Name3-[2-[(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]-6-bromochromen-2-one
SMILESO=c1oc2ccc(Br)cc2cc1-c1csc(N2N=C3/C(=C\c4ccccc4)CCC[C@@H]3[C@@H]2c2ccccc2)n1
InChIInChI=1S/C32H24BrN3O2S/c33-24-14-15-28-23(17-24)18-26(31(37)38-28)27-19-39-32(34-27)36-30(21-10-5-2-6-11-21)25-13-7-12-22(29(25)35-36)16-20-8-3-1-4-9-20/h1-6,8-11,14-19,25,30H,7,12-13H2/b22-16-/t25-,30-/m0/s1
InChIKeyJXGIBAXFHLPEMJ-SJUNFEGDSA-N
XLogP8.48
TPSA58.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.53
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]-6-bromochromen-2-one?
The IUPAC name of 3-[2-[(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]-6-bromochromen-2-one (CID 98169344) is 3-[2-[(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]-6-bromochromen-2-one.
What is the SMILES notation for 3-[2-[(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]-6-bromochromen-2-one?
The canonical SMILES for 3-[2-[(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]-6-bromochromen-2-one is O=c1oc2ccc(Br)cc2cc1-c1csc(N2N=C3/C(=C\c4ccccc4)CCC[C@@H]3[C@@H]2c2ccccc2)n1.
What is the InChIKey of 3-[2-[(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]-6-bromochromen-2-one?
The InChIKey is JXGIBAXFHLPEMJ-SJUNFEGDSA-N. The full InChI is InChI=1S/C32H24BrN3O2S/c33-24-14-15-28-23(17-24)18-26(31(37)38-28)27-19-39-32(34-27)36-30(21-10-5-2-6-11-21)25-13-7-12-22(29(25)35-36)16-20-8-3-1-4-9-20/h1-6,8-11,14-19,25,30H,7,12-13H2/b22-16-/t25-,30-/m0/s1.
What are the key properties of 3-[2-[(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]-6-bromochromen-2-one?
3-[2-[(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]-6-bromochromen-2-one has a molecular weight of 594.53 g/mol, XLogP of 8.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]-6-bromochromen-2-one is sourced from PubChem (CID 98169344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).