2-[4-(dimethylamino)phenyl]-5-methyl-3-[5-[(2,4,6-trichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one

C21H19Cl3N4O2S2 — CID 11180092

IUPAC2-[4-(dimethylamino)phenyl]-5-methyl-3-[5-[(2,4,6-trichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one
SMILESCC1SC(c2ccc(N(C)C)cc2)N(c2nnc(COc3c(Cl)cc(Cl)cc3Cl)s2)C1=O
InChIInChI=1S/C21H19Cl3N4O2S2/c1-11-19(29)28(20(31-11)12-4-6-14(7-5-12)27(2)3)21-26-25-17(32-21)10-30-18-15(23)8-13(22)9-16(18)24/h4-9,11,20H,10H2,1-3H3
InChIKeyPGSGGBLWWMFBAD-UHFFFAOYSA-N
MW529.90 g/mol
LogP6.31
Rot. Bonds6

About 2-[4-(dimethylamino)phenyl]-5-methyl-3-[5-[(2,4,6-trichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one

2-[4-(dimethylamino)phenyl]-5-methyl-3-[5-[(2,4,6-trichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one (PubChem CID 11180092) has the molecular formula C21H19Cl3N4O2S2 and a molecular weight of 529.90 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-5-methyl-3-[5-[(2,4,6-trichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-5-methyl-3-[5-[(2,4,6-trichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one
PubChem CID11180092
Molecular FormulaC21H19Cl3N4O2S2
Molecular Weight529.90 g/mol
Exact Mass528.00
IUPAC Name2-[4-(dimethylamino)phenyl]-5-methyl-3-[5-[(2,4,6-trichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one
SMILESCC1SC(c2ccc(N(C)C)cc2)N(c2nnc(COc3c(Cl)cc(Cl)cc3Cl)s2)C1=O
InChIInChI=1S/C21H19Cl3N4O2S2/c1-11-19(29)28(20(31-11)12-4-6-14(7-5-12)27(2)3)21-26-25-17(32-21)10-30-18-15(23)8-13(22)9-16(18)24/h4-9,11,20H,10H2,1-3H3
InChIKeyPGSGGBLWWMFBAD-UHFFFAOYSA-N
XLogP6.31
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.90
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-5-methyl-3-[5-[(2,4,6-trichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-5-methyl-3-[5-[(2,4,6-trichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one (CID 11180092) is 2-[4-(dimethylamino)phenyl]-5-methyl-3-[5-[(2,4,6-trichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-5-methyl-3-[5-[(2,4,6-trichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-5-methyl-3-[5-[(2,4,6-trichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one is CC1SC(c2ccc(N(C)C)cc2)N(c2nnc(COc3c(Cl)cc(Cl)cc3Cl)s2)C1=O.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-5-methyl-3-[5-[(2,4,6-trichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one?
The InChIKey is PGSGGBLWWMFBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl3N4O2S2/c1-11-19(29)28(20(31-11)12-4-6-14(7-5-12)27(2)3)21-26-25-17(32-21)10-30-18-15(23)8-13(22)9-16(18)24/h4-9,11,20H,10H2,1-3H3.
What are the key properties of 2-[4-(dimethylamino)phenyl]-5-methyl-3-[5-[(2,4,6-trichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one?
2-[4-(dimethylamino)phenyl]-5-methyl-3-[5-[(2,4,6-trichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one has a molecular weight of 529.90 g/mol, XLogP of 6.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-5-methyl-3-[5-[(2,4,6-trichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 11180092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).