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

C22H22N4O5S2 — CID 126351833

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

2-[5-(diethylamino)-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-nitrophenyl)acetamide (PubChem CID 126351833) has the molecular formula C22H22N4O5S2 and a molecular weight of 486.58 g/mol. Its IUPAC name is 2-[5-(diethylamino)-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-(diethylamino)-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-nitrophenyl)acetamide
• PubChem CID: 126351833
• Molecular Formula: C22H22N4O5S2
• Molecular Weight: 486.58 g/mol
• Exact Mass: 486.10
• IUPAC Name: 2-[5-(diethylamino)-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-nitrophenyl)acetamide
• SMILES: CCN(CC)c1ccc(/C=C2\SC(=S)NC2=O)c(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C22H22N4O5S2/c1-3-25(4-2)16-9-8-14(10-19-21(28)24-22(32)33-19)18(12-16)31-13-20(27)23-15-6-5-7-17(11-15)26(29)30/h5-12H,3-4,13H2,1-2H3,(H,23,27)(H,24,28,32)/b19-10-
• InChIKey: MBJBCNOSFADRQV-GRSHGNNSSA-N
• XLogP: 3.95
• TPSA: 113.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.58
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 2-[5-(diethylamino)-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-nitrophenyl)acetamide (CID 126351833) is 2-[5-(diethylamino)-2-[(Z)-(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-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-nitrophenyl)acetamide?

The canonical SMILES for 2-[5-(diethylamino)-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-nitrophenyl)acetamide is CCN(CC)c1ccc(/C=C2\SC(=S)NC2=O)c(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c1.

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

The InChIKey is MBJBCNOSFADRQV-GRSHGNNSSA-N. The full InChI is InChI=1S/C22H22N4O5S2/c1-3-25(4-2)16-9-8-14(10-19-21(28)24-22(32)33-19)18(12-16)31-13-20(27)23-15-6-5-7-17(11-15)26(29)30/h5-12H,3-4,13H2,1-2H3,(H,23,27)(H,24,28,32)/b19-10-.

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

2-[5-(diethylamino)-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-nitrophenyl)acetamide has a molecular weight of 486.58 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(diethylamino)-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 126351833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).