N-(2,4-dichlorophenyl)-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide

C18H12Cl2N2O2S2 — CID 4762860

About N-(2,4-dichlorophenyl)-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide

N-(2,4-dichlorophenyl)-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide (PubChem CID 4762860) has the molecular formula C18H12Cl2N2O2S2 and a molecular weight of 423.35 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide.

Molecular Properties

• Compound Name: N-(2,4-dichlorophenyl)-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
• PubChem CID: 4762860
• Molecular Formula: C18H12Cl2N2O2S2
• Molecular Weight: 423.35 g/mol
• Exact Mass: 421.97
• IUPAC Name: N-(2,4-dichlorophenyl)-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
• SMILES: CN1C(=O)C(=Cc2ccc(C(=O)Nc3ccc(Cl)cc3Cl)cc2)SC1=S
• InChI: InChI=1S/C18H12Cl2N2O2S2/c1-22-17(24)15(26-18(22)25)8-10-2-4-11(5-3-10)16(23)21-14-7-6-12(19)9-13(14)20/h2-9H,1H3,(H,21,23)
• InChIKey: ZYMLWWMICRIUKP-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.35
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 N-(2,4-dichlorophenyl)-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide?

The IUPAC name of N-(2,4-dichlorophenyl)-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide (CID 4762860) is N-(2,4-dichlorophenyl)-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide.

What is the SMILES notation for N-(2,4-dichlorophenyl)-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide?

The canonical SMILES for N-(2,4-dichlorophenyl)-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide is CN1C(=O)C(=Cc2ccc(C(=O)Nc3ccc(Cl)cc3Cl)cc2)SC1=S.

What is the InChIKey of N-(2,4-dichlorophenyl)-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide?

The InChIKey is ZYMLWWMICRIUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N2O2S2/c1-22-17(24)15(26-18(22)25)8-10-2-4-11(5-3-10)16(23)21-14-7-6-12(19)9-13(14)20/h2-9H,1H3,(H,21,23).

What are the key properties of N-(2,4-dichlorophenyl)-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide?

N-(2,4-dichlorophenyl)-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide has a molecular weight of 423.35 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dichlorophenyl)-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide is sourced from PubChem (CID 4762860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).