(5Z)-5-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C23H17N3O6S2 — CID 126346712

About (5Z)-5-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126346712) has the molecular formula C23H17N3O6S2 and a molecular weight of 495.54 g/mol. Its IUPAC name is (5Z)-5-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126346712
• Molecular Formula: C23H17N3O6S2
• Molecular Weight: 495.54 g/mol
• Exact Mass: 495.06
• IUPAC Name: (5Z)-5-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2\SC(=S)N(c3ccccc3OC)C2=O)ccc1Oc1ncccc1[N+](=O)[O-]
• InChI: InChI=1S/C23H17N3O6S2/c1-30-17-8-4-3-6-15(17)25-22(27)20(34-23(25)33)13-14-9-10-18(19(12-14)31-2)32-21-16(26(28)29)7-5-11-24-21/h3-13H,1-2H3/b20-13-
• InChIKey: ZPNMJNWAGMHSJG-MOSHPQCFSA-N
• XLogP: 5.21
• TPSA: 104.03 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.54
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126346712) is (5Z)-5-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=C2\SC(=S)N(c3ccccc3OC)C2=O)ccc1Oc1ncccc1[N+](=O)[O-].

What is the InChIKey of (5Z)-5-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is ZPNMJNWAGMHSJG-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H17N3O6S2/c1-30-17-8-4-3-6-15(17)25-22(27)20(34-23(25)33)13-14-9-10-18(19(12-14)31-2)32-21-16(26(28)29)7-5-11-24-21/h3-13H,1-2H3/b20-13-.

What are the key properties of (5Z)-5-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 495.54 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126346712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).