1-[4-[[3-benzyl-4-(4-methylphenyl)-1,3-thiazol-3-ium-2-yl]amino]phenyl]ethanone

C25H23N2OS+ — CID 126574994

IUPAC1-[4-[[3-benzyl-4-(4-methylphenyl)-1,3-thiazol-3-ium-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2scc(-c3ccc(C)cc3)[n+]2Cc2ccccc2)cc1
InChIInChI=1S/C25H22N2OS/c1-18-8-10-22(11-9-18)24-17-29-25(27(24)16-20-6-4-3-5-7-20)26-23-14-12-21(13-15-23)19(2)28/h3-15,17H,16H2,1-2H3/p+1
InChIKeyKDNIDLDLJJIXOH-UHFFFAOYSA-O
MW399.54 g/mol
LogP6.01
Rot. Bonds6

About 1-[4-[[3-benzyl-4-(4-methylphenyl)-1,3-thiazol-3-ium-2-yl]amino]phenyl]ethanone

1-[4-[[3-benzyl-4-(4-methylphenyl)-1,3-thiazol-3-ium-2-yl]amino]phenyl]ethanone (PubChem CID 126574994) has the molecular formula C25H23N2OS+ and a molecular weight of 399.54 g/mol. Its IUPAC name is 1-[4-[[3-benzyl-4-(4-methylphenyl)-1,3-thiazol-3-ium-2-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[3-benzyl-4-(4-methylphenyl)-1,3-thiazol-3-ium-2-yl]amino]phenyl]ethanone
PubChem CID126574994
Molecular FormulaC25H23N2OS+
Molecular Weight399.54 g/mol
Exact Mass399.15
IUPAC Name1-[4-[[3-benzyl-4-(4-methylphenyl)-1,3-thiazol-3-ium-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2scc(-c3ccc(C)cc3)[n+]2Cc2ccccc2)cc1
InChIInChI=1S/C25H22N2OS/c1-18-8-10-22(11-9-18)24-17-29-25(27(24)16-20-6-4-3-5-7-20)26-23-14-12-21(13-15-23)19(2)28/h3-15,17H,16H2,1-2H3/p+1
InChIKeyKDNIDLDLJJIXOH-UHFFFAOYSA-O
XLogP6.01
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.54
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_D(8)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-benzyl-4-(4-methylphenyl)-1,3-thiazol-3-ium-2-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[3-benzyl-4-(4-methylphenyl)-1,3-thiazol-3-ium-2-yl]amino]phenyl]ethanone (CID 126574994) is 1-[4-[[3-benzyl-4-(4-methylphenyl)-1,3-thiazol-3-ium-2-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[3-benzyl-4-(4-methylphenyl)-1,3-thiazol-3-ium-2-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[3-benzyl-4-(4-methylphenyl)-1,3-thiazol-3-ium-2-yl]amino]phenyl]ethanone is CC(=O)c1ccc(Nc2scc(-c3ccc(C)cc3)[n+]2Cc2ccccc2)cc1.
What is the InChIKey of 1-[4-[[3-benzyl-4-(4-methylphenyl)-1,3-thiazol-3-ium-2-yl]amino]phenyl]ethanone?
The InChIKey is KDNIDLDLJJIXOH-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H22N2OS/c1-18-8-10-22(11-9-18)24-17-29-25(27(24)16-20-6-4-3-5-7-20)26-23-14-12-21(13-15-23)19(2)28/h3-15,17H,16H2,1-2H3/p+1.
What are the key properties of 1-[4-[[3-benzyl-4-(4-methylphenyl)-1,3-thiazol-3-ium-2-yl]amino]phenyl]ethanone?
1-[4-[[3-benzyl-4-(4-methylphenyl)-1,3-thiazol-3-ium-2-yl]amino]phenyl]ethanone has a molecular weight of 399.54 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-benzyl-4-(4-methylphenyl)-1,3-thiazol-3-ium-2-yl]amino]phenyl]ethanone is sourced from PubChem (CID 126574994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).