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

C20H21ClN4O3S2 — CID 40884199

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

3-(4-chlorophenyl)-1-hydroxy-1-[(4R)-3-[(Z)-(2-methoxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea (PubChem CID 40884199) has the molecular formula C20H21ClN4O3S2 and a molecular weight of 465.00 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-hydroxy-1-[(4R)-3-[(Z)-(2-methoxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-1-hydroxy-1-[(4R)-3-[(Z)-(2-methoxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea
• PubChem CID: 40884199
• Molecular Formula: C20H21ClN4O3S2
• Molecular Weight: 465.00 g/mol
• Exact Mass: 464.07
• IUPAC Name: 3-(4-chlorophenyl)-1-hydroxy-1-[(4R)-3-[(Z)-(2-methoxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea
• SMILES: COc1ccccc1/C=N\N1C(=S)SC(C)(C)[C@H]1N(O)C(=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C20H21ClN4O3S2/c1-20(2)17(25(27)18(26)23-15-10-8-14(21)9-11-15)24(19(29)30-20)22-12-13-6-4-5-7-16(13)28-3/h4-12,17,27H,1-3H3,(H,23,26)/b22-12-/t17-/m1/s1
• InChIKey: JWLIHRJEOIMWEP-MTEVNVADSA-N
• XLogP: 5.04
• TPSA: 77.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.00
LogP ≤ 5	5.04
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-(4-chlorophenyl)-1-hydroxy-1-[(4R)-3-[(Z)-(2-methoxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea?

The IUPAC name of 3-(4-chlorophenyl)-1-hydroxy-1-[(4R)-3-[(Z)-(2-methoxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea (CID 40884199) is 3-(4-chlorophenyl)-1-hydroxy-1-[(4R)-3-[(Z)-(2-methoxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea.

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

The canonical SMILES for 3-(4-chlorophenyl)-1-hydroxy-1-[(4R)-3-[(Z)-(2-methoxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea is COc1ccccc1/C=N\N1C(=S)SC(C)(C)[C@H]1N(O)C(=O)Nc1ccc(Cl)cc1.

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

The InChIKey is JWLIHRJEOIMWEP-MTEVNVADSA-N. The full InChI is InChI=1S/C20H21ClN4O3S2/c1-20(2)17(25(27)18(26)23-15-10-8-14(21)9-11-15)24(19(29)30-20)22-12-13-6-4-5-7-16(13)28-3/h4-12,17,27H,1-3H3,(H,23,26)/b22-12-/t17-/m1/s1.

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

3-(4-chlorophenyl)-1-hydroxy-1-[(4R)-3-[(Z)-(2-methoxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea has a molecular weight of 465.00 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-1-hydroxy-1-[(4R)-3-[(Z)-(2-methoxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea is sourced from PubChem (CID 40884199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).