4-(4-chlorophenyl)-2-[(4R)-5,5-dimethyl-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1,2,4-oxadiazolidine-3,5-dione

C19H16ClN3O3S2 — CID 1035026

About 4-(4-chlorophenyl)-2-[(4R)-5,5-dimethyl-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1,2,4-oxadiazolidine-3,5-dione

4-(4-chlorophenyl)-2-[(4R)-5,5-dimethyl-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1,2,4-oxadiazolidine-3,5-dione (PubChem CID 1035026) has the molecular formula C19H16ClN3O3S2 and a molecular weight of 433.94 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-[(4R)-5,5-dimethyl-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1,2,4-oxadiazolidine-3,5-dione.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)-2-[(4R)-5,5-dimethyl-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1,2,4-oxadiazolidine-3,5-dione
• PubChem CID: 1035026
• Molecular Formula: C19H16ClN3O3S2
• Molecular Weight: 433.94 g/mol
• Exact Mass: 433.03
• IUPAC Name: 4-(4-chlorophenyl)-2-[(4R)-5,5-dimethyl-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1,2,4-oxadiazolidine-3,5-dione
• SMILES: CC1(C)SC(=S)N(c2ccccc2)[C@@H]1n1oc(=O)n(-c2ccc(Cl)cc2)c1=O
• InChI: InChI=1S/C19H16ClN3O3S2/c1-19(2)15(21(18(27)28-19)13-6-4-3-5-7-13)23-16(24)22(17(25)26-23)14-10-8-12(20)9-11-14/h3-11,15H,1-2H3/t15-/m1/s1
• InChIKey: RTRVKGXTEHSLSW-OAHLLOKOSA-N
• XLogP: 4.06
• TPSA: 60.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.94
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-[(4R)-5,5-dimethyl-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1,2,4-oxadiazolidine-3,5-dione?

The IUPAC name of 4-(4-chlorophenyl)-2-[(4R)-5,5-dimethyl-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1,2,4-oxadiazolidine-3,5-dione (CID 1035026) is 4-(4-chlorophenyl)-2-[(4R)-5,5-dimethyl-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1,2,4-oxadiazolidine-3,5-dione.

What is the SMILES notation for 4-(4-chlorophenyl)-2-[(4R)-5,5-dimethyl-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1,2,4-oxadiazolidine-3,5-dione?

The canonical SMILES for 4-(4-chlorophenyl)-2-[(4R)-5,5-dimethyl-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1,2,4-oxadiazolidine-3,5-dione is CC1(C)SC(=S)N(c2ccccc2)[C@@H]1n1oc(=O)n(-c2ccc(Cl)cc2)c1=O.

What is the InChIKey of 4-(4-chlorophenyl)-2-[(4R)-5,5-dimethyl-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1,2,4-oxadiazolidine-3,5-dione?

The InChIKey is RTRVKGXTEHSLSW-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H16ClN3O3S2/c1-19(2)15(21(18(27)28-19)13-6-4-3-5-7-13)23-16(24)22(17(25)26-23)14-10-8-12(20)9-11-14/h3-11,15H,1-2H3/t15-/m1/s1.

What are the key properties of 4-(4-chlorophenyl)-2-[(4R)-5,5-dimethyl-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1,2,4-oxadiazolidine-3,5-dione?

4-(4-chlorophenyl)-2-[(4R)-5,5-dimethyl-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1,2,4-oxadiazolidine-3,5-dione has a molecular weight of 433.94 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)-2-[(4R)-5,5-dimethyl-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1,2,4-oxadiazolidine-3,5-dione is sourced from PubChem (CID 1035026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).