(NE)-N-[3-(4-ethoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide

C19H20N2O4S2 — CID 6253069

IUPAC(NE)-N-[3-(4-ethoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide
SMILESCCOc1ccc(N2C(=O)C(C)S/C2=N/S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C19H20N2O4S2/c1-4-25-16-9-7-15(8-10-16)21-18(22)14(3)26-19(21)20-27(23,24)17-11-5-13(2)6-12-17/h5-12,14H,4H2,1-3H3/b20-19+
InChIKeyIRFVOVXYICBEAQ-FMQUCBEESA-N
MW404.51 g/mol
LogP3.61
Rot. Bonds5

About (NE)-N-[3-(4-ethoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide

(NE)-N-[3-(4-ethoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide (PubChem CID 6253069) has the molecular formula C19H20N2O4S2 and a molecular weight of 404.51 g/mol. Its IUPAC name is (NE)-N-[3-(4-ethoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name(NE)-N-[3-(4-ethoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide
PubChem CID6253069
Molecular FormulaC19H20N2O4S2
Molecular Weight404.51 g/mol
Exact Mass404.09
IUPAC Name(NE)-N-[3-(4-ethoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide
SMILESCCOc1ccc(N2C(=O)C(C)S/C2=N/S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C19H20N2O4S2/c1-4-25-16-9-7-15(8-10-16)21-18(22)14(3)26-19(21)20-27(23,24)17-11-5-13(2)6-12-17/h5-12,14H,4H2,1-3H3/b20-19+
InChIKeyIRFVOVXYICBEAQ-FMQUCBEESA-N
XLogP3.61
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[3-(4-ethoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide?
The IUPAC name of (NE)-N-[3-(4-ethoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide (CID 6253069) is (NE)-N-[3-(4-ethoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for (NE)-N-[3-(4-ethoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for (NE)-N-[3-(4-ethoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide is CCOc1ccc(N2C(=O)C(C)S/C2=N/S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (NE)-N-[3-(4-ethoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide?
The InChIKey is IRFVOVXYICBEAQ-FMQUCBEESA-N. The full InChI is InChI=1S/C19H20N2O4S2/c1-4-25-16-9-7-15(8-10-16)21-18(22)14(3)26-19(21)20-27(23,24)17-11-5-13(2)6-12-17/h5-12,14H,4H2,1-3H3/b20-19+.
What are the key properties of (NE)-N-[3-(4-ethoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide?
(NE)-N-[3-(4-ethoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide has a molecular weight of 404.51 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[3-(4-ethoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 6253069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).