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

C27H24ClN3O2S3 — CID 4760369

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

N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (PubChem CID 4760369) has the molecular formula C27H24ClN3O2S3 and a molecular weight of 554.16 g/mol. Its IUPAC name is N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

Molecular Properties

• Compound Name: N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
• PubChem CID: 4760369
• Molecular Formula: C27H24ClN3O2S3
• Molecular Weight: 554.16 g/mol
• Exact Mass: 553.07
• IUPAC Name: N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
• SMILES: CC(=Cc1ccccc1)C=C1SC(=S)N(CCCC(=O)Nc2ncc(Cc3ccccc3Cl)s2)C1=O
• InChI: InChI=1S/C27H24ClN3O2S3/c1-18(14-19-8-3-2-4-9-19)15-23-25(33)31(27(34)36-23)13-7-12-24(32)30-26-29-17-21(35-26)16-20-10-5-6-11-22(20)28/h2-6,8-11,14-15,17H,7,12-13,16H2,1H3,(H,29,30,32)
• InChIKey: RMPGNFVNCBCSTB-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.16
LogP ≤ 5	6.95
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-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?

The IUPAC name of N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (CID 4760369) is N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

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

The canonical SMILES for N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is CC(=Cc1ccccc1)C=C1SC(=S)N(CCCC(=O)Nc2ncc(Cc3ccccc3Cl)s2)C1=O.

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

The InChIKey is RMPGNFVNCBCSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O2S3/c1-18(14-19-8-3-2-4-9-19)15-23-25(33)31(27(34)36-23)13-7-12-24(32)30-26-29-17-21(35-26)16-20-10-5-6-11-22(20)28/h2-6,8-11,14-15,17H,7,12-13,16H2,1H3,(H,29,30,32).

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

N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide has a molecular weight of 554.16 g/mol, XLogP of 6.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is sourced from PubChem (CID 4760369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).