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

C19H15Cl2N3O2S2 — CID 14899927

IUPAC3-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)-1,3-thiazolidin-4-one
SMILESCc1ccc(C2SCC(=O)N2c2nnc(COc3ccc(Cl)cc3Cl)s2)cc1
InChIInChI=1S/C19H15Cl2N3O2S2/c1-11-2-4-12(5-3-11)18-24(17(25)10-27-18)19-23-22-16(28-19)9-26-15-7-6-13(20)8-14(15)21/h2-8,18H,9-10H2,1H3
InChIKeyLHVZGBONYWULTE-UHFFFAOYSA-N
MW452.39 g/mol
LogP5.51
Rot. Bonds5

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

3-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)-1,3-thiazolidin-4-one (PubChem CID 14899927) has the molecular formula C19H15Cl2N3O2S2 and a molecular weight of 452.39 g/mol. Its IUPAC name is 3-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)-1,3-thiazolidin-4-one
PubChem CID14899927
Molecular FormulaC19H15Cl2N3O2S2
Molecular Weight452.39 g/mol
Exact Mass451.00
IUPAC Name3-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)-1,3-thiazolidin-4-one
SMILESCc1ccc(C2SCC(=O)N2c2nnc(COc3ccc(Cl)cc3Cl)s2)cc1
InChIInChI=1S/C19H15Cl2N3O2S2/c1-11-2-4-12(5-3-11)18-24(17(25)10-27-18)19-23-22-16(28-19)9-26-15-7-6-13(20)8-14(15)21/h2-8,18H,9-10H2,1H3
InChIKeyLHVZGBONYWULTE-UHFFFAOYSA-N
XLogP5.51
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.39
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)-1,3-thiazolidin-4-one?
The IUPAC name of 3-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)-1,3-thiazolidin-4-one (CID 14899927) is 3-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)-1,3-thiazolidin-4-one is Cc1ccc(C2SCC(=O)N2c2nnc(COc3ccc(Cl)cc3Cl)s2)cc1.
What is the InChIKey of 3-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)-1,3-thiazolidin-4-one?
The InChIKey is LHVZGBONYWULTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2N3O2S2/c1-11-2-4-12(5-3-11)18-24(17(25)10-27-18)19-23-22-16(28-19)9-26-15-7-6-13(20)8-14(15)21/h2-8,18H,9-10H2,1H3.
What are the key properties of 3-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)-1,3-thiazolidin-4-one?
3-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)-1,3-thiazolidin-4-one has a molecular weight of 452.39 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 14899927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).