4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(4-methoxy-2-methylphenyl)-1,2,5-oxadiazol-3-yl]butanamide

C24H21ClN4O4S2 — CID 19244370

About 4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(4-methoxy-2-methylphenyl)-1,2,5-oxadiazol-3-yl]butanamide

4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(4-methoxy-2-methylphenyl)-1,2,5-oxadiazol-3-yl]butanamide (PubChem CID 19244370) has the molecular formula C24H21ClN4O4S2 and a molecular weight of 529.04 g/mol. Its IUPAC name is 4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(4-methoxy-2-methylphenyl)-1,2,5-oxadiazol-3-yl]butanamide.

Molecular Properties

• Compound Name: 4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(4-methoxy-2-methylphenyl)-1,2,5-oxadiazol-3-yl]butanamide
• PubChem CID: 19244370
• Molecular Formula: C24H21ClN4O4S2
• Molecular Weight: 529.04 g/mol
• Exact Mass: 528.07
• IUPAC Name: 4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(4-methoxy-2-methylphenyl)-1,2,5-oxadiazol-3-yl]butanamide
• SMILES: COc1ccc(-c2nonc2NC(=O)CCCN2C(=O)/C(=C/c3ccc(Cl)cc3)SC2=S)c(C)c1
• InChI: InChI=1S/C24H21ClN4O4S2/c1-14-12-17(32-2)9-10-18(14)21-22(28-33-27-21)26-20(30)4-3-11-29-23(31)19(35-24(29)34)13-15-5-7-16(25)8-6-15/h5-10,12-13H,3-4,11H2,1-2H3,(H,26,28,30)/b19-13-
• InChIKey: WEOPIYIGTHHDRC-UYRXBGFRSA-N
• XLogP: 5.33
• TPSA: 97.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.04
LogP ≤ 5	5.33
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(4-methoxy-2-methylphenyl)-1,2,5-oxadiazol-3-yl]butanamide?

The IUPAC name of 4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(4-methoxy-2-methylphenyl)-1,2,5-oxadiazol-3-yl]butanamide (CID 19244370) is 4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(4-methoxy-2-methylphenyl)-1,2,5-oxadiazol-3-yl]butanamide.

What is the SMILES notation for 4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(4-methoxy-2-methylphenyl)-1,2,5-oxadiazol-3-yl]butanamide?

The canonical SMILES for 4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(4-methoxy-2-methylphenyl)-1,2,5-oxadiazol-3-yl]butanamide is COc1ccc(-c2nonc2NC(=O)CCCN2C(=O)/C(=C/c3ccc(Cl)cc3)SC2=S)c(C)c1.

What is the InChIKey of 4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(4-methoxy-2-methylphenyl)-1,2,5-oxadiazol-3-yl]butanamide?

The InChIKey is WEOPIYIGTHHDRC-UYRXBGFRSA-N. The full InChI is InChI=1S/C24H21ClN4O4S2/c1-14-12-17(32-2)9-10-18(14)21-22(28-33-27-21)26-20(30)4-3-11-29-23(31)19(35-24(29)34)13-15-5-7-16(25)8-6-15/h5-10,12-13H,3-4,11H2,1-2H3,(H,26,28,30)/b19-13-.

What are the key properties of 4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(4-methoxy-2-methylphenyl)-1,2,5-oxadiazol-3-yl]butanamide?

4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(4-methoxy-2-methylphenyl)-1,2,5-oxadiazol-3-yl]butanamide has a molecular weight of 529.04 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(4-methoxy-2-methylphenyl)-1,2,5-oxadiazol-3-yl]butanamide is sourced from PubChem (CID 19244370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).