3-[2-[(3R,3aR,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]chromen-2-one

C32H23F2N3O2S — CID 98391911

IUPAC3-[2-[(3R,3aR,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1csc(N2N=C3/C(=C/c4ccc(F)cc4)CCC[C@@H]3[C@@H]2c2ccc(F)cc2)n1
InChIInChI=1S/C32H23F2N3O2S/c33-23-12-8-19(9-13-23)16-22-5-3-6-25-29(22)36-37(30(25)20-10-14-24(34)15-11-20)32-35-27(18-40-32)26-17-21-4-1-2-7-28(21)39-31(26)38/h1-2,4,7-18,25,30H,3,5-6H2/b22-16+/t25-,30-/m0/s1
InChIKeyQCBIRBJZTLMNBO-WOWNTLNJSA-N
MW551.62 g/mol
LogP8.00
Rot. Bonds4

About 3-[2-[(3R,3aR,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]chromen-2-one

3-[2-[(3R,3aR,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]chromen-2-one (PubChem CID 98391911) has the molecular formula C32H23F2N3O2S and a molecular weight of 551.62 g/mol. Its IUPAC name is 3-[2-[(3R,3aR,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]chromen-2-one.

Molecular Properties

Compound Name3-[2-[(3R,3aR,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]chromen-2-one
PubChem CID98391911
Molecular FormulaC32H23F2N3O2S
Molecular Weight551.62 g/mol
Exact Mass551.15
IUPAC Name3-[2-[(3R,3aR,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1csc(N2N=C3/C(=C/c4ccc(F)cc4)CCC[C@@H]3[C@@H]2c2ccc(F)cc2)n1
InChIInChI=1S/C32H23F2N3O2S/c33-23-12-8-19(9-13-23)16-22-5-3-6-25-29(22)36-37(30(25)20-10-14-24(34)15-11-20)32-35-27(18-40-32)26-17-21-4-1-2-7-28(21)39-31(26)38/h1-2,4,7-18,25,30H,3,5-6H2/b22-16+/t25-,30-/m0/s1
InChIKeyQCBIRBJZTLMNBO-WOWNTLNJSA-N
XLogP8.00
TPSA58.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.62
LogP ≤ 58.00
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,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]chromen-2-one?
The IUPAC name of 3-[2-[(3R,3aR,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]chromen-2-one (CID 98391911) is 3-[2-[(3R,3aR,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]chromen-2-one.
What is the SMILES notation for 3-[2-[(3R,3aR,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]chromen-2-one?
The canonical SMILES for 3-[2-[(3R,3aR,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]chromen-2-one is O=c1oc2ccccc2cc1-c1csc(N2N=C3/C(=C/c4ccc(F)cc4)CCC[C@@H]3[C@@H]2c2ccc(F)cc2)n1.
What is the InChIKey of 3-[2-[(3R,3aR,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]chromen-2-one?
The InChIKey is QCBIRBJZTLMNBO-WOWNTLNJSA-N. The full InChI is InChI=1S/C32H23F2N3O2S/c33-23-12-8-19(9-13-23)16-22-5-3-6-25-29(22)36-37(30(25)20-10-14-24(34)15-11-20)32-35-27(18-40-32)26-17-21-4-1-2-7-28(21)39-31(26)38/h1-2,4,7-18,25,30H,3,5-6H2/b22-16+/t25-,30-/m0/s1.
What are the key properties of 3-[2-[(3R,3aR,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]chromen-2-one?
3-[2-[(3R,3aR,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]chromen-2-one has a molecular weight of 551.62 g/mol, XLogP of 8.00, 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,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazol-4-yl]chromen-2-one is sourced from PubChem (CID 98391911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).