1-(3,4-dimethoxyphenyl)-N-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)methanimine oxide

C15H20N2O3S2 — CID 3800039

IUPAC1-(3,4-dimethoxyphenyl)-N-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)methanimine oxide
SMILESCOc1ccc(C=[N+]([O-])C2N(C)C(=S)SC2(C)C)cc1OC
InChIInChI=1S/C15H20N2O3S2/c1-15(2)13(16(3)14(21)22-15)17(18)9-10-6-7-11(19-4)12(8-10)20-5/h6-9,13H,1-5H3
InChIKeyUUCHRGQESIXBCZ-UHFFFAOYSA-N
MW340.47 g/mol
LogP2.70
Rot. Bonds4

About 1-(3,4-dimethoxyphenyl)-N-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)methanimine oxide

1-(3,4-dimethoxyphenyl)-N-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)methanimine oxide (PubChem CID 3800039) has the molecular formula C15H20N2O3S2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-N-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)methanimine oxide.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-N-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)methanimine oxide
PubChem CID3800039
Molecular FormulaC15H20N2O3S2
Molecular Weight340.47 g/mol
Exact Mass340.09
IUPAC Name1-(3,4-dimethoxyphenyl)-N-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)methanimine oxide
SMILESCOc1ccc(C=[N+]([O-])C2N(C)C(=S)SC2(C)C)cc1OC
InChIInChI=1S/C15H20N2O3S2/c1-15(2)13(16(3)14(21)22-15)17(18)9-10-6-7-11(19-4)12(8-10)20-5/h6-9,13H,1-5H3
InChIKeyUUCHRGQESIXBCZ-UHFFFAOYSA-N
XLogP2.70
TPSA47.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.70
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-N-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)methanimine oxide?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-N-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)methanimine oxide (CID 3800039) is 1-(3,4-dimethoxyphenyl)-N-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)methanimine oxide.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-N-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)methanimine oxide?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-N-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)methanimine oxide is COc1ccc(C=[N+]([O-])C2N(C)C(=S)SC2(C)C)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-N-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)methanimine oxide?
The InChIKey is UUCHRGQESIXBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S2/c1-15(2)13(16(3)14(21)22-15)17(18)9-10-6-7-11(19-4)12(8-10)20-5/h6-9,13H,1-5H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-N-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)methanimine oxide?
1-(3,4-dimethoxyphenyl)-N-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)methanimine oxide has a molecular weight of 340.47 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-N-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)methanimine oxide is sourced from PubChem (CID 3800039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).