4-[3-[(5Z)-5-[[4-(2,5-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-(morpholin-4-ylmethyl)benzoic acid

C29H26Cl2N2O5S3 — CID 58643597

About 4-[3-[(5Z)-5-[[4-(2,5-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-(morpholin-4-ylmethyl)benzoic acid

4-[3-[(5Z)-5-[[4-(2,5-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-(morpholin-4-ylmethyl)benzoic acid (PubChem CID 58643597) has the molecular formula C29H26Cl2N2O5S3 and a molecular weight of 649.64 g/mol. Its IUPAC name is 4-[3-[(5Z)-5-[[4-(2,5-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-(morpholin-4-ylmethyl)benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[(5Z)-5-[[4-(2,5-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-(morpholin-4-ylmethyl)benzoic acid
• PubChem CID: 58643597
• Molecular Formula: C29H26Cl2N2O5S3
• Molecular Weight: 649.64 g/mol
• Exact Mass: 648.04
• IUPAC Name: 4-[3-[(5Z)-5-[[4-(2,5-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-(morpholin-4-ylmethyl)benzoic acid
• SMILES: O=C(O)c1ccc(OCCCN2C(=O)/C(=C/c3cc(-c4cc(Cl)ccc4Cl)cs3)SC2=S)c(CN2CCOCC2)c1
• InChI: InChI=1S/C29H26Cl2N2O5S3/c30-21-3-4-24(31)23(14-21)20-13-22(40-17-20)15-26-27(34)33(29(39)41-26)6-1-9-38-25-5-2-18(28(35)36)12-19(25)16-32-7-10-37-11-8-32/h2-5,12-15,17H,1,6-11,16H2,(H,35,36)/b26-15-
• InChIKey: FZBDDCOKVQYHKS-YSMPRRRNSA-N
• XLogP: 6.92
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.64
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 4-[3-[(5Z)-5-[[4-(2,5-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-(morpholin-4-ylmethyl)benzoic acid?

The IUPAC name of 4-[3-[(5Z)-5-[[4-(2,5-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-(morpholin-4-ylmethyl)benzoic acid (CID 58643597) is 4-[3-[(5Z)-5-[[4-(2,5-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-(morpholin-4-ylmethyl)benzoic acid.

What is the SMILES notation for 4-[3-[(5Z)-5-[[4-(2,5-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-(morpholin-4-ylmethyl)benzoic acid?

The canonical SMILES for 4-[3-[(5Z)-5-[[4-(2,5-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-(morpholin-4-ylmethyl)benzoic acid is O=C(O)c1ccc(OCCCN2C(=O)/C(=C/c3cc(-c4cc(Cl)ccc4Cl)cs3)SC2=S)c(CN2CCOCC2)c1.

What is the InChIKey of 4-[3-[(5Z)-5-[[4-(2,5-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-(morpholin-4-ylmethyl)benzoic acid?

The InChIKey is FZBDDCOKVQYHKS-YSMPRRRNSA-N. The full InChI is InChI=1S/C29H26Cl2N2O5S3/c30-21-3-4-24(31)23(14-21)20-13-22(40-17-20)15-26-27(34)33(29(39)41-26)6-1-9-38-25-5-2-18(28(35)36)12-19(25)16-32-7-10-37-11-8-32/h2-5,12-15,17H,1,6-11,16H2,(H,35,36)/b26-15-.

What are the key properties of 4-[3-[(5Z)-5-[[4-(2,5-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-(morpholin-4-ylmethyl)benzoic acid?

4-[3-[(5Z)-5-[[4-(2,5-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-(morpholin-4-ylmethyl)benzoic acid has a molecular weight of 649.64 g/mol, XLogP of 6.92, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(5Z)-5-[[4-(2,5-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-(morpholin-4-ylmethyl)benzoic acid is sourced from PubChem (CID 58643597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).