2-(3,5-dichloro-2-hydroxyphenyl)-3-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one

C18H11Cl4N3O3S2 — CID 10392028

About 2-(3,5-dichloro-2-hydroxyphenyl)-3-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one

2-(3,5-dichloro-2-hydroxyphenyl)-3-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one (PubChem CID 10392028) has the molecular formula C18H11Cl4N3O3S2 and a molecular weight of 523.25 g/mol. Its IUPAC name is 2-(3,5-dichloro-2-hydroxyphenyl)-3-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-(3,5-dichloro-2-hydroxyphenyl)-3-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one
• PubChem CID: 10392028
• Molecular Formula: C18H11Cl4N3O3S2
• Molecular Weight: 523.25 g/mol
• Exact Mass: 520.90
• IUPAC Name: 2-(3,5-dichloro-2-hydroxyphenyl)-3-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one
• SMILES: O=C1CSC(c2cc(Cl)cc(Cl)c2O)N1c1nnc(COc2ccc(Cl)cc2Cl)s1
• InChI: InChI=1S/C18H11Cl4N3O3S2/c19-8-1-2-13(11(21)4-8)28-6-14-23-24-18(30-14)25-15(26)7-29-17(25)10-3-9(20)5-12(22)16(10)27/h1-5,17,27H,6-7H2
• InChIKey: RCCGKPKIDBXAMB-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 75.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.25
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloro-2-hydroxyphenyl)-3-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one?

The IUPAC name of 2-(3,5-dichloro-2-hydroxyphenyl)-3-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one (CID 10392028) is 2-(3,5-dichloro-2-hydroxyphenyl)-3-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one.

What is the SMILES notation for 2-(3,5-dichloro-2-hydroxyphenyl)-3-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one?

The canonical SMILES for 2-(3,5-dichloro-2-hydroxyphenyl)-3-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one is O=C1CSC(c2cc(Cl)cc(Cl)c2O)N1c1nnc(COc2ccc(Cl)cc2Cl)s1.

What is the InChIKey of 2-(3,5-dichloro-2-hydroxyphenyl)-3-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one?

The InChIKey is RCCGKPKIDBXAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl4N3O3S2/c19-8-1-2-13(11(21)4-8)28-6-14-23-24-18(30-14)25-15(26)7-29-17(25)10-3-9(20)5-12(22)16(10)27/h1-5,17,27H,6-7H2.

What are the key properties of 2-(3,5-dichloro-2-hydroxyphenyl)-3-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one?

2-(3,5-dichloro-2-hydroxyphenyl)-3-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one has a molecular weight of 523.25 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dichloro-2-hydroxyphenyl)-3-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 10392028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).