3-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide

C20H14F3N3O4S2 — CID 16629723

About 3-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide

3-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 16629723) has the molecular formula C20H14F3N3O4S2 and a molecular weight of 481.48 g/mol. Its IUPAC name is 3-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

• Compound Name: 3-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
• PubChem CID: 16629723
• Molecular Formula: C20H14F3N3O4S2
• Molecular Weight: 481.48 g/mol
• Exact Mass: 481.04
• IUPAC Name: 3-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
• SMILES: O=C(CCN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)SC1=S)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C20H14F3N3O4S2/c21-20(22,23)13-4-2-5-14(11-13)24-17(27)7-8-25-18(28)16(32-19(25)31)10-12-3-1-6-15(9-12)26(29)30/h1-6,9-11H,7-8H2,(H,24,27)/b16-10-
• InChIKey: DZVXQLKNGQKPPY-YBEGLDIGSA-N
• XLogP: 4.84
• TPSA: 92.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.48
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 3-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide?

The IUPAC name of 3-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide (CID 16629723) is 3-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide.

What is the SMILES notation for 3-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide?

The canonical SMILES for 3-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide is O=C(CCN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)SC1=S)Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of 3-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide?

The InChIKey is DZVXQLKNGQKPPY-YBEGLDIGSA-N. The full InChI is InChI=1S/C20H14F3N3O4S2/c21-20(22,23)13-4-2-5-14(11-13)24-17(27)7-8-25-18(28)16(32-19(25)31)10-12-3-1-6-15(9-12)26(29)30/h1-6,9-11H,7-8H2,(H,24,27)/b16-10-.

What are the key properties of 3-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide?

3-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 481.48 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 16629723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).