1-phenylmethoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)-6-(2-sulfanylidene-1,3-thiazolidine-3-carbothioyl)pyridin-2-one

C20H17N3O3S5 — CID 88864804

About 1-phenylmethoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)-6-(2-sulfanylidene-1,3-thiazolidine-3-carbothioyl)pyridin-2-one

1-phenylmethoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)-6-(2-sulfanylidene-1,3-thiazolidine-3-carbothioyl)pyridin-2-one (PubChem CID 88864804) has the molecular formula C20H17N3O3S5 and a molecular weight of 507.71 g/mol. Its IUPAC name is 1-phenylmethoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)-6-(2-sulfanylidene-1,3-thiazolidine-3-carbothioyl)pyridin-2-one.

Molecular Properties

• Compound Name: 1-phenylmethoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)-6-(2-sulfanylidene-1,3-thiazolidine-3-carbothioyl)pyridin-2-one
• PubChem CID: 88864804
• Molecular Formula: C20H17N3O3S5
• Molecular Weight: 507.71 g/mol
• Exact Mass: 506.99
• IUPAC Name: 1-phenylmethoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)-6-(2-sulfanylidene-1,3-thiazolidine-3-carbothioyl)pyridin-2-one
• SMILES: O=C(c1ccc(C(=S)N2CCSC2=S)n(OCc2ccccc2)c1=O)N1CCSC1=S
• InChI: InChI=1S/C20H17N3O3S5/c24-16(21-8-10-30-19(21)28)14-6-7-15(18(27)22-9-11-31-20(22)29)23(17(14)25)26-12-13-4-2-1-3-5-13/h1-7H,8-12H2
• InChIKey: YKPWSPOLJHIUNJ-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 54.78 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.71
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-phenylmethoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)-6-(2-sulfanylidene-1,3-thiazolidine-3-carbothioyl)pyridin-2-one?

The IUPAC name of 1-phenylmethoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)-6-(2-sulfanylidene-1,3-thiazolidine-3-carbothioyl)pyridin-2-one (CID 88864804) is 1-phenylmethoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)-6-(2-sulfanylidene-1,3-thiazolidine-3-carbothioyl)pyridin-2-one.

What is the SMILES notation for 1-phenylmethoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)-6-(2-sulfanylidene-1,3-thiazolidine-3-carbothioyl)pyridin-2-one?

The canonical SMILES for 1-phenylmethoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)-6-(2-sulfanylidene-1,3-thiazolidine-3-carbothioyl)pyridin-2-one is O=C(c1ccc(C(=S)N2CCSC2=S)n(OCc2ccccc2)c1=O)N1CCSC1=S.

What is the InChIKey of 1-phenylmethoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)-6-(2-sulfanylidene-1,3-thiazolidine-3-carbothioyl)pyridin-2-one?

The InChIKey is YKPWSPOLJHIUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S5/c24-16(21-8-10-30-19(21)28)14-6-7-15(18(27)22-9-11-31-20(22)29)23(17(14)25)26-12-13-4-2-1-3-5-13/h1-7H,8-12H2.

What are the key properties of 1-phenylmethoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)-6-(2-sulfanylidene-1,3-thiazolidine-3-carbothioyl)pyridin-2-one?

1-phenylmethoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)-6-(2-sulfanylidene-1,3-thiazolidine-3-carbothioyl)pyridin-2-one has a molecular weight of 507.71 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-phenylmethoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)-6-(2-sulfanylidene-1,3-thiazolidine-3-carbothioyl)pyridin-2-one is sourced from PubChem (CID 88864804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).