methyl 3-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

C22H20ClNO5S2 — CID 1371889

About methyl 3-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

methyl 3-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (PubChem CID 1371889) has the molecular formula C22H20ClNO5S2 and a molecular weight of 477.99 g/mol. Its IUPAC name is methyl 3-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
• PubChem CID: 1371889
• Molecular Formula: C22H20ClNO5S2
• Molecular Weight: 477.99 g/mol
• Exact Mass: 477.05
• IUPAC Name: methyl 3-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
• SMILES: COC(=O)CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3Cl)c(OC)c2)SC1=S
• InChI: InChI=1S/C22H20ClNO5S2/c1-27-18-11-14(7-8-17(18)29-13-15-5-3-4-6-16(15)23)12-19-21(26)24(22(30)31-19)10-9-20(25)28-2/h3-8,11-12H,9-10,13H2,1-2H3/b19-12-
• InChIKey: HWVUJBLCKGJSSE-UNOMPAQXSA-N
• XLogP: 4.69
• TPSA: 65.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.99
LogP ≤ 5	4.69
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?

The IUPAC name of methyl 3-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (CID 1371889) is methyl 3-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.

What is the SMILES notation for methyl 3-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?

The canonical SMILES for methyl 3-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is COC(=O)CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3Cl)c(OC)c2)SC1=S.

What is the InChIKey of methyl 3-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?

The InChIKey is HWVUJBLCKGJSSE-UNOMPAQXSA-N. The full InChI is InChI=1S/C22H20ClNO5S2/c1-27-18-11-14(7-8-17(18)29-13-15-5-3-4-6-16(15)23)12-19-21(26)24(22(30)31-19)10-9-20(25)28-2/h3-8,11-12H,9-10,13H2,1-2H3/b19-12-.

What are the key properties of methyl 3-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?

methyl 3-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 477.99 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 1371889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).