3-benzyl-5-[(2-methoxyphenyl)diazenyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C17H15N3O2S2 — CID 165343537

IUPAC3-benzyl-5-[(2-methoxyphenyl)diazenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccccc1/N=N/C1SC(=S)N(Cc2ccccc2)C1=O
InChIInChI=1S/C17H15N3O2S2/c1-22-14-10-6-5-9-13(14)18-19-15-16(21)20(17(23)24-15)11-12-7-3-2-4-8-12/h2-10,15H,11H2,1H3/b19-18+
InChIKeyVETVJNGWMUGYBE-VHEBQXMUSA-N
MW357.46 g/mol
LogP4.17
Rot. Bonds5

About 3-benzyl-5-[(2-methoxyphenyl)diazenyl]-2-sulfanylidene-1,3-thiazolidin-4-one

3-benzyl-5-[(2-methoxyphenyl)diazenyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 165343537) has the molecular formula C17H15N3O2S2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 3-benzyl-5-[(2-methoxyphenyl)diazenyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-benzyl-5-[(2-methoxyphenyl)diazenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID165343537
Molecular FormulaC17H15N3O2S2
Molecular Weight357.46 g/mol
Exact Mass357.06
IUPAC Name3-benzyl-5-[(2-methoxyphenyl)diazenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccccc1/N=N/C1SC(=S)N(Cc2ccccc2)C1=O
InChIInChI=1S/C17H15N3O2S2/c1-22-14-10-6-5-9-13(14)18-19-15-16(21)20(17(23)24-15)11-12-7-3-2-4-8-12/h2-10,15H,11H2,1H3/b19-18+
InChIKeyVETVJNGWMUGYBE-VHEBQXMUSA-N
XLogP4.17
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[(2-methoxyphenyl)diazenyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-benzyl-5-[(2-methoxyphenyl)diazenyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 165343537) is 3-benzyl-5-[(2-methoxyphenyl)diazenyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-benzyl-5-[(2-methoxyphenyl)diazenyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-benzyl-5-[(2-methoxyphenyl)diazenyl]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccccc1/N=N/C1SC(=S)N(Cc2ccccc2)C1=O.
What is the InChIKey of 3-benzyl-5-[(2-methoxyphenyl)diazenyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is VETVJNGWMUGYBE-VHEBQXMUSA-N. The full InChI is InChI=1S/C17H15N3O2S2/c1-22-14-10-6-5-9-13(14)18-19-15-16(21)20(17(23)24-15)11-12-7-3-2-4-8-12/h2-10,15H,11H2,1H3/b19-18+.
What are the key properties of 3-benzyl-5-[(2-methoxyphenyl)diazenyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-benzyl-5-[(2-methoxyphenyl)diazenyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 357.46 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[(2-methoxyphenyl)diazenyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 165343537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).