2-[5-(diethylamino)-2-[(E)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-nitrophenyl)acetamide

C29H28N4O5S3 — CID 126339681

About 2-[5-(diethylamino)-2-[(E)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-nitrophenyl)acetamide

2-[5-(diethylamino)-2-[(E)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-nitrophenyl)acetamide (PubChem CID 126339681) has the molecular formula C29H28N4O5S3 and a molecular weight of 608.77 g/mol. Its IUPAC name is 2-[5-(diethylamino)-2-[(E)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-(diethylamino)-2-[(E)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-nitrophenyl)acetamide
• PubChem CID: 126339681
• Molecular Formula: C29H28N4O5S3
• Molecular Weight: 608.77 g/mol
• Exact Mass: 608.12
• IUPAC Name: 2-[5-(diethylamino)-2-[(E)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-nitrophenyl)acetamide
• SMILES: CCN(CC)c1ccc(/C=C2/SC(=S)N(c3cccc(SC)c3)C2=O)c(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C29H28N4O5S3/c1-4-31(5-2)21-13-12-19(14-26-28(35)32(29(39)41-26)22-9-7-11-24(16-22)40-3)25(17-21)38-18-27(34)30-20-8-6-10-23(15-20)33(36)37/h6-17H,4-5,18H2,1-3H3,(H,30,34)/b26-14+
• InChIKey: UKAJWHGBWUNCHG-VULFUBBASA-N
• XLogP: 6.59
• TPSA: 105.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.77
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(diethylamino)-2-[(E)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-nitrophenyl)acetamide?

The IUPAC name of 2-[5-(diethylamino)-2-[(E)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-nitrophenyl)acetamide (CID 126339681) is 2-[5-(diethylamino)-2-[(E)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-nitrophenyl)acetamide.

What is the SMILES notation for 2-[5-(diethylamino)-2-[(E)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-nitrophenyl)acetamide?

The canonical SMILES for 2-[5-(diethylamino)-2-[(E)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-nitrophenyl)acetamide is CCN(CC)c1ccc(/C=C2/SC(=S)N(c3cccc(SC)c3)C2=O)c(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c1.

What is the InChIKey of 2-[5-(diethylamino)-2-[(E)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-nitrophenyl)acetamide?

The InChIKey is UKAJWHGBWUNCHG-VULFUBBASA-N. The full InChI is InChI=1S/C29H28N4O5S3/c1-4-31(5-2)21-13-12-19(14-26-28(35)32(29(39)41-26)22-9-7-11-24(16-22)40-3)25(17-21)38-18-27(34)30-20-8-6-10-23(15-20)33(36)37/h6-17H,4-5,18H2,1-3H3,(H,30,34)/b26-14+.

What are the key properties of 2-[5-(diethylamino)-2-[(E)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-nitrophenyl)acetamide?

2-[5-(diethylamino)-2-[(E)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-nitrophenyl)acetamide has a molecular weight of 608.77 g/mol, XLogP of 6.59, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(diethylamino)-2-[(E)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 126339681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).