(5Z)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C17H11ClF3N3O3S2 — CID 2321190

About (5Z)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2321190) has the molecular formula C17H11ClF3N3O3S2 and a molecular weight of 461.87 g/mol. Its IUPAC name is (5Z)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2321190
• Molecular Formula: C17H11ClF3N3O3S2
• Molecular Weight: 461.87 g/mol
• Exact Mass: 460.99
• IUPAC Name: (5Z)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2\SC(=S)N(Nc3ncc(C(F)(F)F)cc3Cl)C2=O)ccc1O
• InChI: InChI=1S/C17H11ClF3N3O3S2/c1-27-12-4-8(2-3-11(12)25)5-13-15(26)24(16(28)29-13)23-14-10(18)6-9(7-22-14)17(19,20)21/h2-7,25H,1H3,(H,22,23)/b13-5-
• InChIKey: DYMWDFDNPDHJPE-ACAGNQJTSA-N
• XLogP: 4.70
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.87
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2321190) is (5Z)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=C2\SC(=S)N(Nc3ncc(C(F)(F)F)cc3Cl)C2=O)ccc1O.

What is the InChIKey of (5Z)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is DYMWDFDNPDHJPE-ACAGNQJTSA-N. The full InChI is InChI=1S/C17H11ClF3N3O3S2/c1-27-12-4-8(2-3-11(12)25)5-13-15(26)24(16(28)29-13)23-14-10(18)6-9(7-22-14)17(19,20)21/h2-7,25H,1H3,(H,22,23)/b13-5-.

What are the key properties of (5Z)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 461.87 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2321190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).