2-[(5Z)-5-[[1-(2,4-dichlorophenyl)triazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C14H8Cl2N4O3S2 — CID 25170973

About 2-[(5Z)-5-[[1-(2,4-dichlorophenyl)triazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-5-[[1-(2,4-dichlorophenyl)triazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 25170973) has the molecular formula C14H8Cl2N4O3S2 and a molecular weight of 415.28 g/mol. Its IUPAC name is 2-[(5Z)-5-[[1-(2,4-dichlorophenyl)triazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[1-(2,4-dichlorophenyl)triazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 25170973
• Molecular Formula: C14H8Cl2N4O3S2
• Molecular Weight: 415.28 g/mol
• Exact Mass: 413.94
• IUPAC Name: 2-[(5Z)-5-[[1-(2,4-dichlorophenyl)triazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• SMILES: O=C(O)CN1C(=O)/C(=C/c2cn(-c3ccc(Cl)cc3Cl)nn2)SC1=S
• InChI: InChI=1S/C14H8Cl2N4O3S2/c15-7-1-2-10(9(16)3-7)20-5-8(17-18-20)4-11-13(23)19(6-12(21)22)14(24)25-11/h1-5H,6H2,(H,21,22)/b11-4-
• InChIKey: DPRRNBNLQOSWEN-WCIBSUBMSA-N
• XLogP: 2.86
• TPSA: 88.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.28
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
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 2-[(5Z)-5-[[1-(2,4-dichlorophenyl)triazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[(5Z)-5-[[1-(2,4-dichlorophenyl)triazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 25170973) is 2-[(5Z)-5-[[1-(2,4-dichlorophenyl)triazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(5Z)-5-[[1-(2,4-dichlorophenyl)triazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(5Z)-5-[[1-(2,4-dichlorophenyl)triazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)/C(=C/c2cn(-c3ccc(Cl)cc3Cl)nn2)SC1=S.

What is the InChIKey of 2-[(5Z)-5-[[1-(2,4-dichlorophenyl)triazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is DPRRNBNLQOSWEN-WCIBSUBMSA-N. The full InChI is InChI=1S/C14H8Cl2N4O3S2/c15-7-1-2-10(9(16)3-7)20-5-8(17-18-20)4-11-13(23)19(6-12(21)22)14(24)25-11/h1-5H,6H2,(H,21,22)/b11-4-.

What are the key properties of 2-[(5Z)-5-[[1-(2,4-dichlorophenyl)triazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

2-[(5Z)-5-[[1-(2,4-dichlorophenyl)triazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 415.28 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[1-(2,4-dichlorophenyl)triazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 25170973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).