5-butyl-3-[(2-methylphenyl)methyl]-2-(thiophen-2-ylmethylidenehydrazinylidene)-1,3-thiazolidin-4-one

C20H23N3OS2 — CID 3412030

IUPAC5-butyl-3-[(2-methylphenyl)methyl]-2-(thiophen-2-ylmethylidenehydrazinylidene)-1,3-thiazolidin-4-one
SMILESCCCCC1SC(=NN=Cc2cccs2)N(Cc2ccccc2C)C1=O
InChIInChI=1S/C20H23N3OS2/c1-3-4-11-18-19(24)23(14-16-9-6-5-8-15(16)2)20(26-18)22-21-13-17-10-7-12-25-17/h5-10,12-13,18H,3-4,11,14H2,1-2H3
InChIKeyISUKVHSUZDVZOS-UHFFFAOYSA-N
MW385.56 g/mol
LogP5.08
Rot. Bonds7

About 5-butyl-3-[(2-methylphenyl)methyl]-2-(thiophen-2-ylmethylidenehydrazinylidene)-1,3-thiazolidin-4-one

5-butyl-3-[(2-methylphenyl)methyl]-2-(thiophen-2-ylmethylidenehydrazinylidene)-1,3-thiazolidin-4-one (PubChem CID 3412030) has the molecular formula C20H23N3OS2 and a molecular weight of 385.56 g/mol. Its IUPAC name is 5-butyl-3-[(2-methylphenyl)methyl]-2-(thiophen-2-ylmethylidenehydrazinylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-butyl-3-[(2-methylphenyl)methyl]-2-(thiophen-2-ylmethylidenehydrazinylidene)-1,3-thiazolidin-4-one
PubChem CID3412030
Molecular FormulaC20H23N3OS2
Molecular Weight385.56 g/mol
Exact Mass385.13
IUPAC Name5-butyl-3-[(2-methylphenyl)methyl]-2-(thiophen-2-ylmethylidenehydrazinylidene)-1,3-thiazolidin-4-one
SMILESCCCCC1SC(=NN=Cc2cccs2)N(Cc2ccccc2C)C1=O
InChIInChI=1S/C20H23N3OS2/c1-3-4-11-18-19(24)23(14-16-9-6-5-8-15(16)2)20(26-18)22-21-13-17-10-7-12-25-17/h5-10,12-13,18H,3-4,11,14H2,1-2H3
InChIKeyISUKVHSUZDVZOS-UHFFFAOYSA-N
XLogP5.08
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.56
LogP ≤ 55.08
H-Bond Donors ≤ 50
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 5-butyl-3-[(2-methylphenyl)methyl]-2-(thiophen-2-ylmethylidenehydrazinylidene)-1,3-thiazolidin-4-one?
The IUPAC name of 5-butyl-3-[(2-methylphenyl)methyl]-2-(thiophen-2-ylmethylidenehydrazinylidene)-1,3-thiazolidin-4-one (CID 3412030) is 5-butyl-3-[(2-methylphenyl)methyl]-2-(thiophen-2-ylmethylidenehydrazinylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-butyl-3-[(2-methylphenyl)methyl]-2-(thiophen-2-ylmethylidenehydrazinylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for 5-butyl-3-[(2-methylphenyl)methyl]-2-(thiophen-2-ylmethylidenehydrazinylidene)-1,3-thiazolidin-4-one is CCCCC1SC(=NN=Cc2cccs2)N(Cc2ccccc2C)C1=O.
What is the InChIKey of 5-butyl-3-[(2-methylphenyl)methyl]-2-(thiophen-2-ylmethylidenehydrazinylidene)-1,3-thiazolidin-4-one?
The InChIKey is ISUKVHSUZDVZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3OS2/c1-3-4-11-18-19(24)23(14-16-9-6-5-8-15(16)2)20(26-18)22-21-13-17-10-7-12-25-17/h5-10,12-13,18H,3-4,11,14H2,1-2H3.
What are the key properties of 5-butyl-3-[(2-methylphenyl)methyl]-2-(thiophen-2-ylmethylidenehydrazinylidene)-1,3-thiazolidin-4-one?
5-butyl-3-[(2-methylphenyl)methyl]-2-(thiophen-2-ylmethylidenehydrazinylidene)-1,3-thiazolidin-4-one has a molecular weight of 385.56 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-[(2-methylphenyl)methyl]-2-(thiophen-2-ylmethylidenehydrazinylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 3412030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).