1-tert-butyl-2,4-dimethylbenzene;2-[(2Z,5R)-2-butylidene-4-oxo-1,3-thiazolidin-5-yl]acetic acid;N-methylmethanimine

C23H36N2O3S — CID 142410318

About 1-tert-butyl-2,4-dimethylbenzene;2-[(2Z,5R)-2-butylidene-4-oxo-1,3-thiazolidin-5-yl]acetic acid;N-methylmethanimine

1-tert-butyl-2,4-dimethylbenzene;2-[(2Z,5R)-2-butylidene-4-oxo-1,3-thiazolidin-5-yl]acetic acid;N-methylmethanimine (PubChem CID 142410318) has the molecular formula C23H36N2O3S and a molecular weight of 420.62 g/mol. Its IUPAC name is 1-tert-butyl-2,4-dimethylbenzene;2-[(2Z,5R)-2-butylidene-4-oxo-1,3-thiazolidin-5-yl]acetic acid;N-methylmethanimine.

Molecular Properties

• Compound Name: 1-tert-butyl-2,4-dimethylbenzene;2-[(2Z,5R)-2-butylidene-4-oxo-1,3-thiazolidin-5-yl]acetic acid;N-methylmethanimine
• PubChem CID: 142410318
• Molecular Formula: C23H36N2O3S
• Molecular Weight: 420.62 g/mol
• Exact Mass: 420.24
• IUPAC Name: 1-tert-butyl-2,4-dimethylbenzene;2-[(2Z,5R)-2-butylidene-4-oxo-1,3-thiazolidin-5-yl]acetic acid;N-methylmethanimine
• SMILES: C=NC.CCC/C=C1/NC(=O)[C@@H](CC(=O)O)S1.Cc1ccc(C(C)(C)C)c(C)c1
• InChI: InChI=1S/C12H18.C9H13NO3S.C2H5N/c1-9-6-7-11(10(2)8-9)12(3,4)5;1-2-3-4-7-10-9(13)6(14-7)5-8(11)12;1-3-2/h6-8H,1-5H3;4,6H,2-3,5H2,1H3,(H,10,13)(H,11,12);1H2,2H3/b;7-4-;/t;6-;/m.1./s1
• InChIKey: ZGQQVCHQPOLVQN-XDXFLKECSA-N
• XLogP: 5.25
• TPSA: 78.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.62
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2,4-dimethylbenzene;2-[(2Z,5R)-2-butylidene-4-oxo-1,3-thiazolidin-5-yl]acetic acid;N-methylmethanimine?

The IUPAC name of 1-tert-butyl-2,4-dimethylbenzene;2-[(2Z,5R)-2-butylidene-4-oxo-1,3-thiazolidin-5-yl]acetic acid;N-methylmethanimine (CID 142410318) is 1-tert-butyl-2,4-dimethylbenzene;2-[(2Z,5R)-2-butylidene-4-oxo-1,3-thiazolidin-5-yl]acetic acid;N-methylmethanimine.

What is the SMILES notation for 1-tert-butyl-2,4-dimethylbenzene;2-[(2Z,5R)-2-butylidene-4-oxo-1,3-thiazolidin-5-yl]acetic acid;N-methylmethanimine?

The canonical SMILES for 1-tert-butyl-2,4-dimethylbenzene;2-[(2Z,5R)-2-butylidene-4-oxo-1,3-thiazolidin-5-yl]acetic acid;N-methylmethanimine is C=NC.CCC/C=C1/NC(=O)[C@@H](CC(=O)O)S1.Cc1ccc(C(C)(C)C)c(C)c1.

What is the InChIKey of 1-tert-butyl-2,4-dimethylbenzene;2-[(2Z,5R)-2-butylidene-4-oxo-1,3-thiazolidin-5-yl]acetic acid;N-methylmethanimine?

The InChIKey is ZGQQVCHQPOLVQN-XDXFLKECSA-N. The full InChI is InChI=1S/C12H18.C9H13NO3S.C2H5N/c1-9-6-7-11(10(2)8-9)12(3,4)5;1-2-3-4-7-10-9(13)6(14-7)5-8(11)12;1-3-2/h6-8H,1-5H3;4,6H,2-3,5H2,1H3,(H,10,13)(H,11,12);1H2,2H3/b;7-4-;/t;6-;/m.1./s1.

What are the key properties of 1-tert-butyl-2,4-dimethylbenzene;2-[(2Z,5R)-2-butylidene-4-oxo-1,3-thiazolidin-5-yl]acetic acid;N-methylmethanimine?

1-tert-butyl-2,4-dimethylbenzene;2-[(2Z,5R)-2-butylidene-4-oxo-1,3-thiazolidin-5-yl]acetic acid;N-methylmethanimine has a molecular weight of 420.62 g/mol, XLogP of 5.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-2,4-dimethylbenzene;2-[(2Z,5R)-2-butylidene-4-oxo-1,3-thiazolidin-5-yl]acetic acid;N-methylmethanimine is sourced from PubChem (CID 142410318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).