(5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C21H18N2O2S2 — CID 1310185

About (5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1310185) has the molecular formula C21H18N2O2S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is (5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 1310185
• Molecular Formula: C21H18N2O2S2
• Molecular Weight: 394.52 g/mol
• Exact Mass: 394.08
• IUPAC Name: (5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1cc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)c(C)n1-c1ccccc1
• InChI: InChI=1S/C21H18N2O2S2/c1-14-11-16(15(2)23(14)17-7-4-3-5-8-17)12-19-20(24)22(21(26)27-19)13-18-9-6-10-25-18/h3-12H,13H2,1-2H3/b19-12-
• InChIKey: YGCFIMFLFHKITD-UNOMPAQXSA-N
• XLogP: 5.09
• TPSA: 38.38 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.52
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', '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)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1310185) is (5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)c(C)n1-c1ccccc1.

What is the InChIKey of (5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is YGCFIMFLFHKITD-UNOMPAQXSA-N. The full InChI is InChI=1S/C21H18N2O2S2/c1-14-11-16(15(2)23(14)17-7-4-3-5-8-17)12-19-20(24)22(21(26)27-19)13-18-9-6-10-25-18/h3-12H,13H2,1-2H3/b19-12-.

What are the key properties of (5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 394.52 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1310185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).