N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide

C26H22ClN3O2S3 — CID 2067526

About N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide

N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (PubChem CID 2067526) has the molecular formula C26H22ClN3O2S3 and a molecular weight of 540.14 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

Molecular Properties

• Compound Name: N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
• PubChem CID: 2067526
• Molecular Formula: C26H22ClN3O2S3
• Molecular Weight: 540.14 g/mol
• Exact Mass: 539.06
• IUPAC Name: N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
• SMILES: CC(/C=C1\SC(=S)N(CCCC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)C1=O)=C\c1ccccc1
• InChI: InChI=1S/C26H22ClN3O2S3/c1-17(14-18-6-3-2-4-7-18)15-22-24(32)30(26(33)35-22)13-5-8-23(31)29-25-28-21(16-34-25)19-9-11-20(27)12-10-19/h2-4,6-7,9-12,14-16H,5,8,13H2,1H3,(H,28,29,31)/b17-14+,22-15-
• InChIKey: RQECDZYMLQEGOK-ZXPGUXPCSA-N
• XLogP: 7.03
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.14
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?

The IUPAC name of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (CID 2067526) is N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

What is the SMILES notation for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?

The canonical SMILES for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is CC(/C=C1\SC(=S)N(CCCC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)C1=O)=C\c1ccccc1.

What is the InChIKey of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?

The InChIKey is RQECDZYMLQEGOK-ZXPGUXPCSA-N. The full InChI is InChI=1S/C26H22ClN3O2S3/c1-17(14-18-6-3-2-4-7-18)15-22-24(32)30(26(33)35-22)13-5-8-23(31)29-25-28-21(16-34-25)19-9-11-20(27)12-10-19/h2-4,6-7,9-12,14-16H,5,8,13H2,1H3,(H,28,29,31)/b17-14+,22-15-.

What are the key properties of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?

N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide has a molecular weight of 540.14 g/mol, XLogP of 7.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is sourced from PubChem (CID 2067526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).