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

C19H15ClF3N3O4S2 — CID 2320033

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

(5Z)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 2320033) has the molecular formula C19H15ClF3N3O4S2 and a molecular weight of 505.93 g/mol. Its IUPAC name is (5Z)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 2320033
• Molecular Formula: C19H15ClF3N3O4S2
• Molecular Weight: 505.93 g/mol
• Exact Mass: 505.01
• IUPAC Name: (5Z)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2\SC(=S)N(Nc3ncc(C(F)(F)F)cc3Cl)C2=O)cc(OC)c1OC
• InChI: InChI=1S/C19H15ClF3N3O4S2/c1-28-12-4-9(5-13(29-2)15(12)30-3)6-14-17(27)26(18(31)32-14)25-16-11(20)7-10(8-24-16)19(21,22)23/h4-8H,1-3H3,(H,24,25)/b14-6-
• InChIKey: VIMOVYKCVLCLBD-NSIKDUERSA-N
• XLogP: 5.01
• TPSA: 72.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.93
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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]-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 2320033) is (5Z)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is COc1cc(/C=C2\SC(=S)N(Nc3ncc(C(F)(F)F)cc3Cl)C2=O)cc(OC)c1OC.

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

The InChIKey is VIMOVYKCVLCLBD-NSIKDUERSA-N. The full InChI is InChI=1S/C19H15ClF3N3O4S2/c1-28-12-4-9(5-13(29-2)15(12)30-3)6-14-17(27)26(18(31)32-14)25-16-11(20)7-10(8-24-16)19(21,22)23/h4-8H,1-3H3,(H,24,25)/b14-6-.

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

(5Z)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 505.93 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 2320033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).