(2E)-5-[2-(3,4-dimethylphenyl)-2-oxoethyl]-2-[(E)-(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C28H24N4O2S — CID 135734155

IUPAC(2E)-5-[2-(3,4-dimethylphenyl)-2-oxoethyl]-2-[(E)-(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCc1ccc(C(=O)CC2S/C(=N/N=C/c3c(-c4ccccc4)[nH]c4ccccc34)NC2=O)cc1C
InChIInChI=1S/C28H24N4O2S/c1-17-12-13-20(14-18(17)2)24(33)15-25-27(34)31-28(35-25)32-29-16-22-21-10-6-7-11-23(21)30-26(22)19-8-4-3-5-9-19/h3-14,16,25,30H,15H2,1-2H3,(H,31,32,34)/b29-16+
InChIKeyKFTZIJOPFFSCME-MUFRIFMGSA-N
MW480.59 g/mol
LogP5.65
Rot. Bonds6

About (2E)-5-[2-(3,4-dimethylphenyl)-2-oxoethyl]-2-[(E)-(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

(2E)-5-[2-(3,4-dimethylphenyl)-2-oxoethyl]-2-[(E)-(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 135734155) has the molecular formula C28H24N4O2S and a molecular weight of 480.59 g/mol. Its IUPAC name is (2E)-5-[2-(3,4-dimethylphenyl)-2-oxoethyl]-2-[(E)-(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E)-5-[2-(3,4-dimethylphenyl)-2-oxoethyl]-2-[(E)-(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID135734155
Molecular FormulaC28H24N4O2S
Molecular Weight480.59 g/mol
Exact Mass480.16
IUPAC Name(2E)-5-[2-(3,4-dimethylphenyl)-2-oxoethyl]-2-[(E)-(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCc1ccc(C(=O)CC2S/C(=N/N=C/c3c(-c4ccccc4)[nH]c4ccccc34)NC2=O)cc1C
InChIInChI=1S/C28H24N4O2S/c1-17-12-13-20(14-18(17)2)24(33)15-25-27(34)31-28(35-25)32-29-16-22-21-10-6-7-11-23(21)30-26(22)19-8-4-3-5-9-19/h3-14,16,25,30H,15H2,1-2H3,(H,31,32,34)/b29-16+
InChIKeyKFTZIJOPFFSCME-MUFRIFMGSA-N
XLogP5.65
TPSA86.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.59
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-5-[2-(3,4-dimethylphenyl)-2-oxoethyl]-2-[(E)-(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E)-5-[2-(3,4-dimethylphenyl)-2-oxoethyl]-2-[(E)-(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 135734155) is (2E)-5-[2-(3,4-dimethylphenyl)-2-oxoethyl]-2-[(E)-(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E)-5-[2-(3,4-dimethylphenyl)-2-oxoethyl]-2-[(E)-(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E)-5-[2-(3,4-dimethylphenyl)-2-oxoethyl]-2-[(E)-(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is Cc1ccc(C(=O)CC2S/C(=N/N=C/c3c(-c4ccccc4)[nH]c4ccccc34)NC2=O)cc1C.
What is the InChIKey of (2E)-5-[2-(3,4-dimethylphenyl)-2-oxoethyl]-2-[(E)-(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is KFTZIJOPFFSCME-MUFRIFMGSA-N. The full InChI is InChI=1S/C28H24N4O2S/c1-17-12-13-20(14-18(17)2)24(33)15-25-27(34)31-28(35-25)32-29-16-22-21-10-6-7-11-23(21)30-26(22)19-8-4-3-5-9-19/h3-14,16,25,30H,15H2,1-2H3,(H,31,32,34)/b29-16+.
What are the key properties of (2E)-5-[2-(3,4-dimethylphenyl)-2-oxoethyl]-2-[(E)-(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
(2E)-5-[2-(3,4-dimethylphenyl)-2-oxoethyl]-2-[(E)-(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 480.59 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-[2-(3,4-dimethylphenyl)-2-oxoethyl]-2-[(E)-(2-phenyl-1H-indol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135734155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).