2-chloro-N-[(5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide

C20H17ClN2O3S2 — CID 126151657

About 2-chloro-N-[(5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide

2-chloro-N-[(5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide (PubChem CID 126151657) has the molecular formula C20H17ClN2O3S2 and a molecular weight of 432.95 g/mol. Its IUPAC name is 2-chloro-N-[(5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
• PubChem CID: 126151657
• Molecular Formula: C20H17ClN2O3S2
• Molecular Weight: 432.95 g/mol
• Exact Mass: 432.04
• IUPAC Name: 2-chloro-N-[(5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
• SMILES: COc1cc(/C=C2/SC(=S)N(NC(=O)c3ccc(C)cc3Cl)C2=O)ccc1C
• InChI: InChI=1S/C20H17ClN2O3S2/c1-11-4-7-14(15(21)8-11)18(24)22-23-19(25)17(28-20(23)27)10-13-6-5-12(2)16(9-13)26-3/h4-10H,1-3H3,(H,22,24)/b17-10+
• InChIKey: OUGXXXNCLXIHIY-LICLKQGHSA-N
• XLogP: 4.51
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.95
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 2-chloro-N-[(5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide?

The IUPAC name of 2-chloro-N-[(5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide (CID 126151657) is 2-chloro-N-[(5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide.

What is the SMILES notation for 2-chloro-N-[(5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide?

The canonical SMILES for 2-chloro-N-[(5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide is COc1cc(/C=C2/SC(=S)N(NC(=O)c3ccc(C)cc3Cl)C2=O)ccc1C.

What is the InChIKey of 2-chloro-N-[(5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide?

The InChIKey is OUGXXXNCLXIHIY-LICLKQGHSA-N. The full InChI is InChI=1S/C20H17ClN2O3S2/c1-11-4-7-14(15(21)8-11)18(24)22-23-19(25)17(28-20(23)27)10-13-6-5-12(2)16(9-13)26-3/h4-10H,1-3H3,(H,22,24)/b17-10+.

What are the key properties of 2-chloro-N-[(5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide?

2-chloro-N-[(5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide has a molecular weight of 432.95 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide is sourced from PubChem (CID 126151657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).