2-[4-[2-(3-methylphenyl)-1H-imidazol-5-yl]phenyl]-1-(1,3-thiazol-4-yl)ethanone;2-[4-[2-(3-methylphenyl)-1-prop-2-ynylimidazol-4-yl]phenyl]-1-(1,3-thiazol-4-yl)ethanone

C45H36N6O2S2 — CID 158721748

IUPAC2-[4-[2-(3-methylphenyl)-1H-imidazol-5-yl]phenyl]-1-(1,3-thiazol-4-yl)ethanone;2-[4-[2-(3-methylphenyl)-1-prop-2-ynylimidazol-4-yl]phenyl]-1-(1,3-thiazol-4-yl)ethanone
SMILESC#CCn1cc(-c2ccc(CC(=O)c3cscn3)cc2)nc1-c1cccc(C)c1.Cc1cccc(-c2ncc(-c3ccc(CC(=O)c4cscn4)cc3)[nH]2)c1
InChIInChI=1S/C24H19N3OS.C21H17N3OS/c1-3-11-27-14-21(26-24(27)20-6-4-5-17(2)12-20)19-9-7-18(8-10-19)13-23(28)22-15-29-16-25-22;1-14-3-2-4-17(9-14)21-22-11-18(24-21)16-7-5-15(6-8-16)10-20(25)19-12-26-13-23-19/h1,4-10,12,14-16H,11,13H2,2H3;2-9,11-13H,10H2,1H3,(H,22,24)
InChIKeyIJZQPLRLLRNLER-UHFFFAOYSA-N
MW756.96 g/mol
LogP9.97
Rot. Bonds11

About 2-[4-[2-(3-methylphenyl)-1H-imidazol-5-yl]phenyl]-1-(1,3-thiazol-4-yl)ethanone;2-[4-[2-(3-methylphenyl)-1-prop-2-ynylimidazol-4-yl]phenyl]-1-(1,3-thiazol-4-yl)ethanone

2-[4-[2-(3-methylphenyl)-1H-imidazol-5-yl]phenyl]-1-(1,3-thiazol-4-yl)ethanone;2-[4-[2-(3-methylphenyl)-1-prop-2-ynylimidazol-4-yl]phenyl]-1-(1,3-thiazol-4-yl)ethanone (PubChem CID 158721748) has the molecular formula C45H36N6O2S2 and a molecular weight of 756.96 g/mol. Its IUPAC name is 2-[4-[2-(3-methylphenyl)-1H-imidazol-5-yl]phenyl]-1-(1,3-thiazol-4-yl)ethanone;2-[4-[2-(3-methylphenyl)-1-prop-2-ynylimidazol-4-yl]phenyl]-1-(1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name2-[4-[2-(3-methylphenyl)-1H-imidazol-5-yl]phenyl]-1-(1,3-thiazol-4-yl)ethanone;2-[4-[2-(3-methylphenyl)-1-prop-2-ynylimidazol-4-yl]phenyl]-1-(1,3-thiazol-4-yl)ethanone
PubChem CID158721748
Molecular FormulaC45H36N6O2S2
Molecular Weight756.96 g/mol
Exact Mass756.23
IUPAC Name2-[4-[2-(3-methylphenyl)-1H-imidazol-5-yl]phenyl]-1-(1,3-thiazol-4-yl)ethanone;2-[4-[2-(3-methylphenyl)-1-prop-2-ynylimidazol-4-yl]phenyl]-1-(1,3-thiazol-4-yl)ethanone
SMILESC#CCn1cc(-c2ccc(CC(=O)c3cscn3)cc2)nc1-c1cccc(C)c1.Cc1cccc(-c2ncc(-c3ccc(CC(=O)c4cscn4)cc3)[nH]2)c1
InChIInChI=1S/C24H19N3OS.C21H17N3OS/c1-3-11-27-14-21(26-24(27)20-6-4-5-17(2)12-20)19-9-7-18(8-10-19)13-23(28)22-15-29-16-25-22;1-14-3-2-4-17(9-14)21-22-11-18(24-21)16-7-5-15(6-8-16)10-20(25)19-12-26-13-23-19/h1,4-10,12,14-16H,11,13H2,2H3;2-9,11-13H,10H2,1H3,(H,22,24)
InChIKeyIJZQPLRLLRNLER-UHFFFAOYSA-N
XLogP9.97
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.96
LogP ≤ 59.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[4-[2-(3-methylphenyl)-1H-imidazol-5-yl]phenyl]-1-(1,3-thiazol-4-yl)ethanone;2-[4-[2-(3-methylphenyl)-1-prop-2-ynylimidazol-4-yl]phenyl]-1-(1,3-thiazol-4-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-methylphenyl)-1H-imidazol-5-yl]phenyl]-1-(1,3-thiazol-4-yl)ethanone;2-[4-[2-(3-methylphenyl)-1-prop-2-ynylimidazol-4-yl]phenyl]-1-(1,3-thiazol-4-yl)ethanone?
The IUPAC name of 2-[4-[2-(3-methylphenyl)-1H-imidazol-5-yl]phenyl]-1-(1,3-thiazol-4-yl)ethanone;2-[4-[2-(3-methylphenyl)-1-prop-2-ynylimidazol-4-yl]phenyl]-1-(1,3-thiazol-4-yl)ethanone (CID 158721748) is 2-[4-[2-(3-methylphenyl)-1H-imidazol-5-yl]phenyl]-1-(1,3-thiazol-4-yl)ethanone;2-[4-[2-(3-methylphenyl)-1-prop-2-ynylimidazol-4-yl]phenyl]-1-(1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 2-[4-[2-(3-methylphenyl)-1H-imidazol-5-yl]phenyl]-1-(1,3-thiazol-4-yl)ethanone;2-[4-[2-(3-methylphenyl)-1-prop-2-ynylimidazol-4-yl]phenyl]-1-(1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 2-[4-[2-(3-methylphenyl)-1H-imidazol-5-yl]phenyl]-1-(1,3-thiazol-4-yl)ethanone;2-[4-[2-(3-methylphenyl)-1-prop-2-ynylimidazol-4-yl]phenyl]-1-(1,3-thiazol-4-yl)ethanone is C#CCn1cc(-c2ccc(CC(=O)c3cscn3)cc2)nc1-c1cccc(C)c1.Cc1cccc(-c2ncc(-c3ccc(CC(=O)c4cscn4)cc3)[nH]2)c1.
What is the InChIKey of 2-[4-[2-(3-methylphenyl)-1H-imidazol-5-yl]phenyl]-1-(1,3-thiazol-4-yl)ethanone;2-[4-[2-(3-methylphenyl)-1-prop-2-ynylimidazol-4-yl]phenyl]-1-(1,3-thiazol-4-yl)ethanone?
The InChIKey is IJZQPLRLLRNLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3OS.C21H17N3OS/c1-3-11-27-14-21(26-24(27)20-6-4-5-17(2)12-20)19-9-7-18(8-10-19)13-23(28)22-15-29-16-25-22;1-14-3-2-4-17(9-14)21-22-11-18(24-21)16-7-5-15(6-8-16)10-20(25)19-12-26-13-23-19/h1,4-10,12,14-16H,11,13H2,2H3;2-9,11-13H,10H2,1H3,(H,22,24).
What are the key properties of 2-[4-[2-(3-methylphenyl)-1H-imidazol-5-yl]phenyl]-1-(1,3-thiazol-4-yl)ethanone;2-[4-[2-(3-methylphenyl)-1-prop-2-ynylimidazol-4-yl]phenyl]-1-(1,3-thiazol-4-yl)ethanone?
2-[4-[2-(3-methylphenyl)-1H-imidazol-5-yl]phenyl]-1-(1,3-thiazol-4-yl)ethanone;2-[4-[2-(3-methylphenyl)-1-prop-2-ynylimidazol-4-yl]phenyl]-1-(1,3-thiazol-4-yl)ethanone has a molecular weight of 756.96 g/mol, XLogP of 9.97, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-methylphenyl)-1H-imidazol-5-yl]phenyl]-1-(1,3-thiazol-4-yl)ethanone;2-[4-[2-(3-methylphenyl)-1-prop-2-ynylimidazol-4-yl]phenyl]-1-(1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 158721748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).