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

C14H18N2O2S2 — CID 3697904

IUPAC1-(2-methoxyphenyl)-N-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)methanimine oxide
SMILESCOc1ccccc1C=[N+]([O-])C1N(C)C(=S)SC1(C)C
InChIInChI=1S/C14H18N2O2S2/c1-14(2)12(15(3)13(19)20-14)16(17)9-10-7-5-6-8-11(10)18-4/h5-9,12H,1-4H3
InChIKeyGMTZKZUBYZDEDL-UHFFFAOYSA-N
MW310.44 g/mol
LogP2.69
Rot. Bonds3

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

1-(2-methoxyphenyl)-N-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)methanimine oxide (PubChem CID 3697904) has the molecular formula C14H18N2O2S2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-N-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)methanimine oxide.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-N-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)methanimine oxide
PubChem CID3697904
Molecular FormulaC14H18N2O2S2
Molecular Weight310.44 g/mol
Exact Mass310.08
IUPAC Name1-(2-methoxyphenyl)-N-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)methanimine oxide
SMILESCOc1ccccc1C=[N+]([O-])C1N(C)C(=S)SC1(C)C
InChIInChI=1S/C14H18N2O2S2/c1-14(2)12(15(3)13(19)20-14)16(17)9-10-7-5-6-8-11(10)18-4/h5-9,12H,1-4H3
InChIKeyGMTZKZUBYZDEDL-UHFFFAOYSA-N
XLogP2.69
TPSA38.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-methoxyphenyl)-N-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)methanimine oxide?
The IUPAC name of 1-(2-methoxyphenyl)-N-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)methanimine oxide (CID 3697904) is 1-(2-methoxyphenyl)-N-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)methanimine oxide.
What is the SMILES notation for 1-(2-methoxyphenyl)-N-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)methanimine oxide?
The canonical SMILES for 1-(2-methoxyphenyl)-N-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)methanimine oxide is COc1ccccc1C=[N+]([O-])C1N(C)C(=S)SC1(C)C.
What is the InChIKey of 1-(2-methoxyphenyl)-N-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)methanimine oxide?
The InChIKey is GMTZKZUBYZDEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S2/c1-14(2)12(15(3)13(19)20-14)16(17)9-10-7-5-6-8-11(10)18-4/h5-9,12H,1-4H3.
What are the key properties of 1-(2-methoxyphenyl)-N-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)methanimine oxide?
1-(2-methoxyphenyl)-N-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)methanimine oxide has a molecular weight of 310.44 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-N-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)methanimine oxide is sourced from PubChem (CID 3697904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).