3-(4-tert-butylphenyl)-2-[(5-methyl-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one

C22H22N4O2S — CID 172741720

IUPAC3-(4-tert-butylphenyl)-2-[(5-methyl-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one
SMILESCc1ccc2c(c1)C(=NN=C1SCC(=O)N1c1ccc(C(C)(C)C)cc1)C(=O)N2
InChIInChI=1S/C22H22N4O2S/c1-13-5-10-17-16(11-13)19(20(28)23-17)24-25-21-26(18(27)12-29-21)15-8-6-14(7-9-15)22(2,3)4/h5-11H,12H2,1-4H3,(H,23,24,28)
InChIKeyJEMACYBBCKXMOX-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.08
Rot. Bonds2

About 3-(4-tert-butylphenyl)-2-[(5-methyl-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one

3-(4-tert-butylphenyl)-2-[(5-methyl-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 172741720) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-2-[(5-methyl-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-2-[(5-methyl-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID172741720
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name3-(4-tert-butylphenyl)-2-[(5-methyl-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one
SMILESCc1ccc2c(c1)C(=NN=C1SCC(=O)N1c1ccc(C(C)(C)C)cc1)C(=O)N2
InChIInChI=1S/C22H22N4O2S/c1-13-5-10-17-16(11-13)19(20(28)23-17)24-25-21-26(18(27)12-29-21)15-8-6-14(7-9-15)22(2,3)4/h5-11H,12H2,1-4H3,(H,23,24,28)
InChIKeyJEMACYBBCKXMOX-UHFFFAOYSA-N
XLogP4.08
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'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 3-(4-tert-butylphenyl)-2-[(5-methyl-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 3-(4-tert-butylphenyl)-2-[(5-methyl-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one (CID 172741720) is 3-(4-tert-butylphenyl)-2-[(5-methyl-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(4-tert-butylphenyl)-2-[(5-methyl-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(4-tert-butylphenyl)-2-[(5-methyl-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one is Cc1ccc2c(c1)C(=NN=C1SCC(=O)N1c1ccc(C(C)(C)C)cc1)C(=O)N2.
What is the InChIKey of 3-(4-tert-butylphenyl)-2-[(5-methyl-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is JEMACYBBCKXMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-13-5-10-17-16(11-13)19(20(28)23-17)24-25-21-26(18(27)12-29-21)15-8-6-14(7-9-15)22(2,3)4/h5-11H,12H2,1-4H3,(H,23,24,28).
What are the key properties of 3-(4-tert-butylphenyl)-2-[(5-methyl-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one?
3-(4-tert-butylphenyl)-2-[(5-methyl-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 406.51 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-2-[(5-methyl-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 172741720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).