1-(2,2-dimethylpropyl)-2,4-dimethylbenzene;N-methylmethanimine;methyl 2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetate

C24H38N2O3S — CID 142410242

IUPAC1-(2,2-dimethylpropyl)-2,4-dimethylbenzene;N-methylmethanimine;methyl 2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetate
SMILESC=NC.CC/C=C1/NC(=O)C(CC(=O)OC)S1.Cc1ccc(CC(C)(C)C)c(C)c1
InChIInChI=1S/C13H20.C9H13NO3S.C2H5N/c1-10-6-7-12(11(2)8-10)9-13(3,4)5;1-3-4-7-10-9(12)6(14-7)5-8(11)13-2;1-3-2/h6-8H,9H2,1-5H3;4,6H,3,5H2,1-2H3,(H,10,12);1H2,2H3/b;7-4-;
InChIKeyWHHMXPLPEUNRKU-XTXOHDESSA-N
MW434.65 g/mol
LogP5.24
Rot. Bonds4

About 1-(2,2-dimethylpropyl)-2,4-dimethylbenzene;N-methylmethanimine;methyl 2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetate

1-(2,2-dimethylpropyl)-2,4-dimethylbenzene;N-methylmethanimine;methyl 2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetate (PubChem CID 142410242) has the molecular formula C24H38N2O3S and a molecular weight of 434.65 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-2,4-dimethylbenzene;N-methylmethanimine;methyl 2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetate.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-2,4-dimethylbenzene;N-methylmethanimine;methyl 2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetate
PubChem CID142410242
Molecular FormulaC24H38N2O3S
Molecular Weight434.65 g/mol
Exact Mass434.26
IUPAC Name1-(2,2-dimethylpropyl)-2,4-dimethylbenzene;N-methylmethanimine;methyl 2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetate
SMILESC=NC.CC/C=C1/NC(=O)C(CC(=O)OC)S1.Cc1ccc(CC(C)(C)C)c(C)c1
InChIInChI=1S/C13H20.C9H13NO3S.C2H5N/c1-10-6-7-12(11(2)8-10)9-13(3,4)5;1-3-4-7-10-9(12)6(14-7)5-8(11)13-2;1-3-2/h6-8H,9H2,1-5H3;4,6H,3,5H2,1-2H3,(H,10,12);1H2,2H3/b;7-4-;
InChIKeyWHHMXPLPEUNRKU-XTXOHDESSA-N
XLogP5.24
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.65
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-2,4-dimethylbenzene;N-methylmethanimine;methyl 2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetate?
The IUPAC name of 1-(2,2-dimethylpropyl)-2,4-dimethylbenzene;N-methylmethanimine;methyl 2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetate (CID 142410242) is 1-(2,2-dimethylpropyl)-2,4-dimethylbenzene;N-methylmethanimine;methyl 2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetate.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-2,4-dimethylbenzene;N-methylmethanimine;methyl 2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetate?
The canonical SMILES for 1-(2,2-dimethylpropyl)-2,4-dimethylbenzene;N-methylmethanimine;methyl 2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetate is C=NC.CC/C=C1/NC(=O)C(CC(=O)OC)S1.Cc1ccc(CC(C)(C)C)c(C)c1.
What is the InChIKey of 1-(2,2-dimethylpropyl)-2,4-dimethylbenzene;N-methylmethanimine;methyl 2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetate?
The InChIKey is WHHMXPLPEUNRKU-XTXOHDESSA-N. The full InChI is InChI=1S/C13H20.C9H13NO3S.C2H5N/c1-10-6-7-12(11(2)8-10)9-13(3,4)5;1-3-4-7-10-9(12)6(14-7)5-8(11)13-2;1-3-2/h6-8H,9H2,1-5H3;4,6H,3,5H2,1-2H3,(H,10,12);1H2,2H3/b;7-4-;.
What are the key properties of 1-(2,2-dimethylpropyl)-2,4-dimethylbenzene;N-methylmethanimine;methyl 2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetate?
1-(2,2-dimethylpropyl)-2,4-dimethylbenzene;N-methylmethanimine;methyl 2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetate has a molecular weight of 434.65 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-2,4-dimethylbenzene;N-methylmethanimine;methyl 2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetate is sourced from PubChem (CID 142410242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).