[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate

C29H24F2N4O3S — CID 5072734

IUPAC[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate
SMILESO=C(Cc1cn2ccsc2n1)OCC(=O)N1N=C2C(=Cc3ccc(F)cc3)CCCC2C1c1ccc(F)cc1
InChIInChI=1S/C29H24F2N4O3S/c30-21-8-4-18(5-9-21)14-20-2-1-3-24-27(20)33-35(28(24)19-6-10-22(31)11-7-19)25(36)17-38-26(37)15-23-16-34-12-13-39-29(34)32-23/h4-14,16,24,28H,1-3,15,17H2
InChIKeyJARJPCVEOUJVQP-UHFFFAOYSA-N
MW546.60 g/mol
LogP5.58
Rot. Bonds6

About [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate

[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate (PubChem CID 5072734) has the molecular formula C29H24F2N4O3S and a molecular weight of 546.60 g/mol. Its IUPAC name is [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate.

Molecular Properties

Compound Name[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate
PubChem CID5072734
Molecular FormulaC29H24F2N4O3S
Molecular Weight546.60 g/mol
Exact Mass546.15
IUPAC Name[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate
SMILESO=C(Cc1cn2ccsc2n1)OCC(=O)N1N=C2C(=Cc3ccc(F)cc3)CCCC2C1c1ccc(F)cc1
InChIInChI=1S/C29H24F2N4O3S/c30-21-8-4-18(5-9-21)14-20-2-1-3-24-27(20)33-35(28(24)19-6-10-22(31)11-7-19)25(36)17-38-26(37)15-23-16-34-12-13-39-29(34)32-23/h4-14,16,24,28H,1-3,15,17H2
InChIKeyJARJPCVEOUJVQP-UHFFFAOYSA-N
XLogP5.58
TPSA76.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.60
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate?
The IUPAC name of [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate (CID 5072734) is [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate.
What is the SMILES notation for [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate?
The canonical SMILES for [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate is O=C(Cc1cn2ccsc2n1)OCC(=O)N1N=C2C(=Cc3ccc(F)cc3)CCCC2C1c1ccc(F)cc1.
What is the InChIKey of [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate?
The InChIKey is JARJPCVEOUJVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2N4O3S/c30-21-8-4-18(5-9-21)14-20-2-1-3-24-27(20)33-35(28(24)19-6-10-22(31)11-7-19)25(36)17-38-26(37)15-23-16-34-12-13-39-29(34)32-23/h4-14,16,24,28H,1-3,15,17H2.
What are the key properties of [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate?
[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate has a molecular weight of 546.60 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate is sourced from PubChem (CID 5072734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).