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

C20H22ClN3O3S2 — CID 40879562

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

3-(3-chlorophenyl)-1-hydroxy-1-[(4R)-3-[(2-methoxyphenyl)methyl]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea (PubChem CID 40879562) has the molecular formula C20H22ClN3O3S2 and a molecular weight of 452.00 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-hydroxy-1-[(4R)-3-[(2-methoxyphenyl)methyl]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea.

Molecular Properties

• Compound Name: 3-(3-chlorophenyl)-1-hydroxy-1-[(4R)-3-[(2-methoxyphenyl)methyl]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea
• PubChem CID: 40879562
• Molecular Formula: C20H22ClN3O3S2
• Molecular Weight: 452.00 g/mol
• Exact Mass: 451.08
• IUPAC Name: 3-(3-chlorophenyl)-1-hydroxy-1-[(4R)-3-[(2-methoxyphenyl)methyl]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea
• SMILES: COc1ccccc1CN1C(=S)SC(C)(C)[C@H]1N(O)C(=O)Nc1cccc(Cl)c1
• InChI: InChI=1S/C20H22ClN3O3S2/c1-20(2)17(24(26)18(25)22-15-9-6-8-14(21)11-15)23(19(28)29-20)12-13-7-4-5-10-16(13)27-3/h4-11,17,26H,12H2,1-3H3,(H,22,25)/t17-/m1/s1
• InChIKey: TWVZSPBQHGZNBO-QGZVFWFLSA-N
• XLogP: 5.21
• TPSA: 65.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.00
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', '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-chlorophenyl)-1-hydroxy-1-[(4R)-3-[(2-methoxyphenyl)methyl]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea?

The IUPAC name of 3-(3-chlorophenyl)-1-hydroxy-1-[(4R)-3-[(2-methoxyphenyl)methyl]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea (CID 40879562) is 3-(3-chlorophenyl)-1-hydroxy-1-[(4R)-3-[(2-methoxyphenyl)methyl]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea.

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

The canonical SMILES for 3-(3-chlorophenyl)-1-hydroxy-1-[(4R)-3-[(2-methoxyphenyl)methyl]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea is COc1ccccc1CN1C(=S)SC(C)(C)[C@H]1N(O)C(=O)Nc1cccc(Cl)c1.

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

The InChIKey is TWVZSPBQHGZNBO-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H22ClN3O3S2/c1-20(2)17(24(26)18(25)22-15-9-6-8-14(21)11-15)23(19(28)29-20)12-13-7-4-5-10-16(13)27-3/h4-11,17,26H,12H2,1-3H3,(H,22,25)/t17-/m1/s1.

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

3-(3-chlorophenyl)-1-hydroxy-1-[(4R)-3-[(2-methoxyphenyl)methyl]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea has a molecular weight of 452.00 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chlorophenyl)-1-hydroxy-1-[(4R)-3-[(2-methoxyphenyl)methyl]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea is sourced from PubChem (CID 40879562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).