2-[2-[(E)-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-5-(diethylamino)phenoxy]-N-(3-nitrophenyl)acetamide

C30H27ClN4O7S — CID 126255181

About 2-[2-[(E)-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-5-(diethylamino)phenoxy]-N-(3-nitrophenyl)acetamide

2-[2-[(E)-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-5-(diethylamino)phenoxy]-N-(3-nitrophenyl)acetamide (PubChem CID 126255181) has the molecular formula C30H27ClN4O7S and a molecular weight of 623.09 g/mol. Its IUPAC name is 2-[2-[(E)-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-5-(diethylamino)phenoxy]-N-(3-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[(E)-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-5-(diethylamino)phenoxy]-N-(3-nitrophenyl)acetamide
• PubChem CID: 126255181
• Molecular Formula: C30H27ClN4O7S
• Molecular Weight: 623.09 g/mol
• Exact Mass: 622.13
• IUPAC Name: 2-[2-[(E)-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-5-(diethylamino)phenoxy]-N-(3-nitrophenyl)acetamide
• SMILES: CCN(CC)c1ccc(/C=C2/SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)c(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C30H27ClN4O7S/c1-3-33(4-2)23-13-10-20(26(16-23)42-18-28(37)32-22-6-5-7-24(15-22)35(40)41)14-27-29(38)34(30(39)43-27)17-25(36)19-8-11-21(31)12-9-19/h5-16H,3-4,17-18H2,1-2H3,(H,32,37)/b27-14+
• InChIKey: IBVDFDJIPVEULW-MZJWZYIUSA-N
• XLogP: 6.03
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.09
LogP ≤ 5	6.03
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[2-[(E)-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-5-(diethylamino)phenoxy]-N-(3-nitrophenyl)acetamide (CID 126255181) is 2-[2-[(E)-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-5-(diethylamino)phenoxy]-N-(3-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[2-[(E)-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-5-(diethylamino)phenoxy]-N-(3-nitrophenyl)acetamide is CCN(CC)c1ccc(/C=C2/SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)c(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c1.

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

The InChIKey is IBVDFDJIPVEULW-MZJWZYIUSA-N. The full InChI is InChI=1S/C30H27ClN4O7S/c1-3-33(4-2)23-13-10-20(26(16-23)42-18-28(37)32-22-6-5-7-24(15-22)35(40)41)14-27-29(38)34(30(39)43-27)17-25(36)19-8-11-21(31)12-9-19/h5-16H,3-4,17-18H2,1-2H3,(H,32,37)/b27-14+.

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

2-[2-[(E)-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-5-(diethylamino)phenoxy]-N-(3-nitrophenyl)acetamide has a molecular weight of 623.09 g/mol, XLogP of 6.03, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(E)-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-5-(diethylamino)phenoxy]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 126255181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).