N-[5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-hydroxy-3-methoxybenzamide

C20H19N3O4S2 — CID 2867088

About N-[5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-hydroxy-3-methoxybenzamide

N-[5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-hydroxy-3-methoxybenzamide (PubChem CID 2867088) has the molecular formula C20H19N3O4S2 and a molecular weight of 429.52 g/mol. Its IUPAC name is N-[5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-hydroxy-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-hydroxy-3-methoxybenzamide
• PubChem CID: 2867088
• Molecular Formula: C20H19N3O4S2
• Molecular Weight: 429.52 g/mol
• Exact Mass: 429.08
• IUPAC Name: N-[5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-hydroxy-3-methoxybenzamide
• SMILES: COc1cc(C(=O)NN2C(=O)C(=Cc3ccc(N(C)C)cc3)SC2=S)ccc1O
• InChI: InChI=1S/C20H19N3O4S2/c1-22(2)14-7-4-12(5-8-14)10-17-19(26)23(20(28)29-17)21-18(25)13-6-9-15(24)16(11-13)27-3/h4-11,24H,1-3H3,(H,21,25)
• InChIKey: QXHOPSJBWGWXSE-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.52
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-hydroxy-3-methoxybenzamide?

The IUPAC name of N-[5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-hydroxy-3-methoxybenzamide (CID 2867088) is N-[5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-hydroxy-3-methoxybenzamide.

What is the SMILES notation for N-[5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-hydroxy-3-methoxybenzamide?

The canonical SMILES for N-[5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-hydroxy-3-methoxybenzamide is COc1cc(C(=O)NN2C(=O)C(=Cc3ccc(N(C)C)cc3)SC2=S)ccc1O.

What is the InChIKey of N-[5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-hydroxy-3-methoxybenzamide?

The InChIKey is QXHOPSJBWGWXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S2/c1-22(2)14-7-4-12(5-8-14)10-17-19(26)23(20(28)29-17)21-18(25)13-6-9-15(24)16(11-13)27-3/h4-11,24H,1-3H3,(H,21,25).

What are the key properties of N-[5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-hydroxy-3-methoxybenzamide?

N-[5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-hydroxy-3-methoxybenzamide has a molecular weight of 429.52 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-hydroxy-3-methoxybenzamide is sourced from PubChem (CID 2867088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).