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

C20H22N2O3S2 — CID 3846505

IUPAC1-(3,4-dimethoxyphenyl)-N-(5,5-dimethyl-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-yl)methanimine oxide
SMILESCOc1ccc(C=[N+]([O-])C2N(c3ccccc3)C(=S)SC2(C)C)cc1OC
InChIInChI=1S/C20H22N2O3S2/c1-20(2)18(22(19(26)27-20)15-8-6-5-7-9-15)21(23)13-14-10-11-16(24-3)17(12-14)25-4/h5-13,18H,1-4H3
InChIKeyZIWZQSQMWSQTMF-UHFFFAOYSA-N
MW402.54 g/mol
LogP4.28
Rot. Bonds5

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

1-(3,4-dimethoxyphenyl)-N-(5,5-dimethyl-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-yl)methanimine oxide (PubChem CID 3846505) has the molecular formula C20H22N2O3S2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-N-(5,5-dimethyl-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-yl)methanimine oxide.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-N-(5,5-dimethyl-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-yl)methanimine oxide
PubChem CID3846505
Molecular FormulaC20H22N2O3S2
Molecular Weight402.54 g/mol
Exact Mass402.11
IUPAC Name1-(3,4-dimethoxyphenyl)-N-(5,5-dimethyl-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-yl)methanimine oxide
SMILESCOc1ccc(C=[N+]([O-])C2N(c3ccccc3)C(=S)SC2(C)C)cc1OC
InChIInChI=1S/C20H22N2O3S2/c1-20(2)18(22(19(26)27-20)15-8-6-5-7-9-15)21(23)13-14-10-11-16(24-3)17(12-14)25-4/h5-13,18H,1-4H3
InChIKeyZIWZQSQMWSQTMF-UHFFFAOYSA-N
XLogP4.28
TPSA47.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.28
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-(5,5-dimethyl-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-yl)methanimine oxide?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-N-(5,5-dimethyl-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-yl)methanimine oxide (CID 3846505) is 1-(3,4-dimethoxyphenyl)-N-(5,5-dimethyl-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-yl)methanimine oxide.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-N-(5,5-dimethyl-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-yl)methanimine oxide?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-N-(5,5-dimethyl-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-yl)methanimine oxide is COc1ccc(C=[N+]([O-])C2N(c3ccccc3)C(=S)SC2(C)C)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-N-(5,5-dimethyl-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-yl)methanimine oxide?
The InChIKey is ZIWZQSQMWSQTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S2/c1-20(2)18(22(19(26)27-20)15-8-6-5-7-9-15)21(23)13-14-10-11-16(24-3)17(12-14)25-4/h5-13,18H,1-4H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-N-(5,5-dimethyl-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-yl)methanimine oxide?
1-(3,4-dimethoxyphenyl)-N-(5,5-dimethyl-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-yl)methanimine oxide has a molecular weight of 402.54 g/mol, XLogP of 4.28, 5 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-(5,5-dimethyl-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-yl)methanimine oxide is sourced from PubChem (CID 3846505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).