5-(3,4-dimethylphenyl)-N-(2-methoxyethyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine

C15H20N2O3S — CID 135809878

IUPAC5-(3,4-dimethylphenyl)-N-(2-methoxyethyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine
SMILESCOCC/N=C1\NS(=O)(=O)C(c2ccc(C)c(C)c2)=C1C
InChIInChI=1S/C15H20N2O3S/c1-10-5-6-13(9-11(10)2)14-12(3)15(16-7-8-20-4)17-21(14,18)19/h5-6,9H,7-8H2,1-4H3,(H,16,17)
InChIKeyRATIKLWKKZONCP-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.01
Rot. Bonds4

About 5-(3,4-dimethylphenyl)-N-(2-methoxyethyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine

5-(3,4-dimethylphenyl)-N-(2-methoxyethyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine (PubChem CID 135809878) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-N-(2-methoxyethyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine.

Molecular Properties

Compound Name5-(3,4-dimethylphenyl)-N-(2-methoxyethyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine
PubChem CID135809878
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name5-(3,4-dimethylphenyl)-N-(2-methoxyethyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine
SMILESCOCC/N=C1\NS(=O)(=O)C(c2ccc(C)c(C)c2)=C1C
InChIInChI=1S/C15H20N2O3S/c1-10-5-6-13(9-11(10)2)14-12(3)15(16-7-8-20-4)17-21(14,18)19/h5-6,9H,7-8H2,1-4H3,(H,16,17)
InChIKeyRATIKLWKKZONCP-UHFFFAOYSA-N
XLogP2.01
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylphenyl)-N-(2-methoxyethyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine?
The IUPAC name of 5-(3,4-dimethylphenyl)-N-(2-methoxyethyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine (CID 135809878) is 5-(3,4-dimethylphenyl)-N-(2-methoxyethyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine.
What is the SMILES notation for 5-(3,4-dimethylphenyl)-N-(2-methoxyethyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine?
The canonical SMILES for 5-(3,4-dimethylphenyl)-N-(2-methoxyethyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine is COCC/N=C1\NS(=O)(=O)C(c2ccc(C)c(C)c2)=C1C.
What is the InChIKey of 5-(3,4-dimethylphenyl)-N-(2-methoxyethyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine?
The InChIKey is RATIKLWKKZONCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-10-5-6-13(9-11(10)2)14-12(3)15(16-7-8-20-4)17-21(14,18)19/h5-6,9H,7-8H2,1-4H3,(H,16,17).
What are the key properties of 5-(3,4-dimethylphenyl)-N-(2-methoxyethyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine?
5-(3,4-dimethylphenyl)-N-(2-methoxyethyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine has a molecular weight of 308.40 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenyl)-N-(2-methoxyethyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine is sourced from PubChem (CID 135809878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).