3-(3,4-dichlorophenyl)-1-hydroxy-1-[3-[(2-methoxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea

C20H20Cl2N4O3S2 — CID 3809127

About 3-(3,4-dichlorophenyl)-1-hydroxy-1-[3-[(2-methoxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea

3-(3,4-dichlorophenyl)-1-hydroxy-1-[3-[(2-methoxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea (PubChem CID 3809127) has the molecular formula C20H20Cl2N4O3S2 and a molecular weight of 499.45 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-1-hydroxy-1-[3-[(2-methoxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea.

Molecular Properties

• Compound Name: 3-(3,4-dichlorophenyl)-1-hydroxy-1-[3-[(2-methoxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea
• PubChem CID: 3809127
• Molecular Formula: C20H20Cl2N4O3S2
• Molecular Weight: 499.45 g/mol
• Exact Mass: 498.04
• IUPAC Name: 3-(3,4-dichlorophenyl)-1-hydroxy-1-[3-[(2-methoxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea
• SMILES: COc1ccccc1C=NN1C(=S)SC(C)(C)C1N(O)C(=O)Nc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C20H20Cl2N4O3S2/c1-20(2)17(26(28)18(27)24-13-8-9-14(21)15(22)10-13)25(19(30)31-20)23-11-12-6-4-5-7-16(12)29-3/h4-11,17,28H,1-3H3,(H,24,27)
• InChIKey: KKJQHXPUQNZHQM-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 77.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.45
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-1-hydroxy-1-[3-[(2-methoxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea?

The IUPAC name of 3-(3,4-dichlorophenyl)-1-hydroxy-1-[3-[(2-methoxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea (CID 3809127) is 3-(3,4-dichlorophenyl)-1-hydroxy-1-[3-[(2-methoxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea.

What is the SMILES notation for 3-(3,4-dichlorophenyl)-1-hydroxy-1-[3-[(2-methoxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea?

The canonical SMILES for 3-(3,4-dichlorophenyl)-1-hydroxy-1-[3-[(2-methoxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea is COc1ccccc1C=NN1C(=S)SC(C)(C)C1N(O)C(=O)Nc1ccc(Cl)c(Cl)c1.

What is the InChIKey of 3-(3,4-dichlorophenyl)-1-hydroxy-1-[3-[(2-methoxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea?

The InChIKey is KKJQHXPUQNZHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N4O3S2/c1-20(2)17(26(28)18(27)24-13-8-9-14(21)15(22)10-13)25(19(30)31-20)23-11-12-6-4-5-7-16(12)29-3/h4-11,17,28H,1-3H3,(H,24,27).

What are the key properties of 3-(3,4-dichlorophenyl)-1-hydroxy-1-[3-[(2-methoxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea?

3-(3,4-dichlorophenyl)-1-hydroxy-1-[3-[(2-methoxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea has a molecular weight of 499.45 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dichlorophenyl)-1-hydroxy-1-[3-[(2-methoxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea is sourced from PubChem (CID 3809127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).