(5Z)-5-[[2-[3-(4-chlorophenoxy)propoxy]-5-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

C22H19ClN2O5S2 — CID 51663632

About (5Z)-5-[[2-[3-(4-chlorophenoxy)propoxy]-5-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[2-[3-(4-chlorophenoxy)propoxy]-5-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 51663632) has the molecular formula C22H19ClN2O5S2 and a molecular weight of 490.99 g/mol. Its IUPAC name is (5Z)-5-[[2-[3-(4-chlorophenoxy)propoxy]-5-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[2-[3-(4-chlorophenoxy)propoxy]-5-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 51663632
• Molecular Formula: C22H19ClN2O5S2
• Molecular Weight: 490.99 g/mol
• Exact Mass: 490.04
• IUPAC Name: (5Z)-5-[[2-[3-(4-chlorophenoxy)propoxy]-5-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2OCCCOc2ccc(Cl)cc2)SC1=S
• InChI: InChI=1S/C22H19ClN2O5S2/c1-2-10-24-21(26)20(32-22(24)31)14-15-13-17(25(27)28)6-9-19(15)30-12-3-11-29-18-7-4-16(23)5-8-18/h2,4-9,13-14H,1,3,10-12H2/b20-14-
• InChIKey: TWJKXACSMRZZIF-ZHZULCJRSA-N
• XLogP: 5.48
• TPSA: 81.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.99
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[3-(4-chlorophenoxy)propoxy]-5-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[2-[3-(4-chlorophenoxy)propoxy]-5-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 51663632) is (5Z)-5-[[2-[3-(4-chlorophenoxy)propoxy]-5-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[2-[3-(4-chlorophenoxy)propoxy]-5-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[2-[3-(4-chlorophenoxy)propoxy]-5-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2OCCCOc2ccc(Cl)cc2)SC1=S.

What is the InChIKey of (5Z)-5-[[2-[3-(4-chlorophenoxy)propoxy]-5-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is TWJKXACSMRZZIF-ZHZULCJRSA-N. The full InChI is InChI=1S/C22H19ClN2O5S2/c1-2-10-24-21(26)20(32-22(24)31)14-15-13-17(25(27)28)6-9-19(15)30-12-3-11-29-18-7-4-16(23)5-8-18/h2,4-9,13-14H,1,3,10-12H2/b20-14-.

What are the key properties of (5Z)-5-[[2-[3-(4-chlorophenoxy)propoxy]-5-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[2-[3-(4-chlorophenoxy)propoxy]-5-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 490.99 g/mol, XLogP of 5.48, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-[3-(4-chlorophenoxy)propoxy]-5-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 51663632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).