2,4-dimethyl-1-(2-methylbutan-2-yl)benzene;2-[(2E)-2-(methylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C19H27N3O3S — CID 142410339

IUPAC2,4-dimethyl-1-(2-methylbutan-2-yl)benzene;2-[(2E)-2-(methylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESC=N/N=C1\NC(=O)C(CC(=O)O)S1.CCC(C)(C)c1ccc(C)cc1C
InChIInChI=1S/C13H20.C6H7N3O3S/c1-6-13(4,5)12-8-7-10(2)9-11(12)3;1-7-9-6-8-5(12)3(13-6)2-4(10)11/h7-9H,6H2,1-5H3;3H,1-2H2,(H,10,11)(H,8,9,12)
InChIKeyBDGDHXWSJDWBPW-UHFFFAOYSA-N
MW377.51 g/mol
LogP3.66
Rot. Bonds5

About 2,4-dimethyl-1-(2-methylbutan-2-yl)benzene;2-[(2E)-2-(methylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2,4-dimethyl-1-(2-methylbutan-2-yl)benzene;2-[(2E)-2-(methylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 142410339) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is 2,4-dimethyl-1-(2-methylbutan-2-yl)benzene;2-[(2E)-2-(methylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2,4-dimethyl-1-(2-methylbutan-2-yl)benzene;2-[(2E)-2-(methylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID142410339
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC Name2,4-dimethyl-1-(2-methylbutan-2-yl)benzene;2-[(2E)-2-(methylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESC=N/N=C1\NC(=O)C(CC(=O)O)S1.CCC(C)(C)c1ccc(C)cc1C
InChIInChI=1S/C13H20.C6H7N3O3S/c1-6-13(4,5)12-8-7-10(2)9-11(12)3;1-7-9-6-8-5(12)3(13-6)2-4(10)11/h7-9H,6H2,1-5H3;3H,1-2H2,(H,10,11)(H,8,9,12)
InChIKeyBDGDHXWSJDWBPW-UHFFFAOYSA-N
XLogP3.66
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 53.66
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 2,4-dimethyl-1-(2-methylbutan-2-yl)benzene;2-[(2E)-2-(methylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2,4-dimethyl-1-(2-methylbutan-2-yl)benzene;2-[(2E)-2-(methylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 142410339) is 2,4-dimethyl-1-(2-methylbutan-2-yl)benzene;2-[(2E)-2-(methylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2,4-dimethyl-1-(2-methylbutan-2-yl)benzene;2-[(2E)-2-(methylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2,4-dimethyl-1-(2-methylbutan-2-yl)benzene;2-[(2E)-2-(methylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetic acid is C=N/N=C1\NC(=O)C(CC(=O)O)S1.CCC(C)(C)c1ccc(C)cc1C.
What is the InChIKey of 2,4-dimethyl-1-(2-methylbutan-2-yl)benzene;2-[(2E)-2-(methylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is BDGDHXWSJDWBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20.C6H7N3O3S/c1-6-13(4,5)12-8-7-10(2)9-11(12)3;1-7-9-6-8-5(12)3(13-6)2-4(10)11/h7-9H,6H2,1-5H3;3H,1-2H2,(H,10,11)(H,8,9,12).
What are the key properties of 2,4-dimethyl-1-(2-methylbutan-2-yl)benzene;2-[(2E)-2-(methylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2,4-dimethyl-1-(2-methylbutan-2-yl)benzene;2-[(2E)-2-(methylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 377.51 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-1-(2-methylbutan-2-yl)benzene;2-[(2E)-2-(methylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 142410339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).