3-(3,5-dimethylphenyl)-2-[4-[3-(3,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-1,3-thiazolidin-4-one

C28H28N2O2S2 — CID 4596326

IUPAC3-(3,5-dimethylphenyl)-2-[4-[3-(3,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-1,3-thiazolidin-4-one
SMILESCc1cc(C)cc(N2C(=O)CSC2c2ccc(C3SCC(=O)N3c3cc(C)cc(C)c3)cc2)c1
InChIInChI=1S/C28H28N2O2S2/c1-17-9-18(2)12-23(11-17)29-25(31)15-33-27(29)21-5-7-22(8-6-21)28-30(26(32)16-34-28)24-13-19(3)10-20(4)14-24/h5-14,27-28H,15-16H2,1-4H3
InChIKeyLJCDWSAKSYWZAI-UHFFFAOYSA-N
MW488.68 g/mol
LogP6.48
Rot. Bonds4

About 3-(3,5-dimethylphenyl)-2-[4-[3-(3,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-1,3-thiazolidin-4-one

3-(3,5-dimethylphenyl)-2-[4-[3-(3,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-1,3-thiazolidin-4-one (PubChem CID 4596326) has the molecular formula C28H28N2O2S2 and a molecular weight of 488.68 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-2-[4-[3-(3,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-2-[4-[3-(3,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-1,3-thiazolidin-4-one
PubChem CID4596326
Molecular FormulaC28H28N2O2S2
Molecular Weight488.68 g/mol
Exact Mass488.16
IUPAC Name3-(3,5-dimethylphenyl)-2-[4-[3-(3,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-1,3-thiazolidin-4-one
SMILESCc1cc(C)cc(N2C(=O)CSC2c2ccc(C3SCC(=O)N3c3cc(C)cc(C)c3)cc2)c1
InChIInChI=1S/C28H28N2O2S2/c1-17-9-18(2)12-23(11-17)29-25(31)15-33-27(29)21-5-7-22(8-6-21)28-30(26(32)16-34-28)24-13-19(3)10-20(4)14-24/h5-14,27-28H,15-16H2,1-4H3
InChIKeyLJCDWSAKSYWZAI-UHFFFAOYSA-N
XLogP6.48
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.68
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenyl)-2-[4-[3-(3,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-1,3-thiazolidin-4-one?
The IUPAC name of 3-(3,5-dimethylphenyl)-2-[4-[3-(3,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-1,3-thiazolidin-4-one (CID 4596326) is 3-(3,5-dimethylphenyl)-2-[4-[3-(3,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-2-[4-[3-(3,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(3,5-dimethylphenyl)-2-[4-[3-(3,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-1,3-thiazolidin-4-one is Cc1cc(C)cc(N2C(=O)CSC2c2ccc(C3SCC(=O)N3c3cc(C)cc(C)c3)cc2)c1.
What is the InChIKey of 3-(3,5-dimethylphenyl)-2-[4-[3-(3,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-1,3-thiazolidin-4-one?
The InChIKey is LJCDWSAKSYWZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O2S2/c1-17-9-18(2)12-23(11-17)29-25(31)15-33-27(29)21-5-7-22(8-6-21)28-30(26(32)16-34-28)24-13-19(3)10-20(4)14-24/h5-14,27-28H,15-16H2,1-4H3.
What are the key properties of 3-(3,5-dimethylphenyl)-2-[4-[3-(3,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-1,3-thiazolidin-4-one?
3-(3,5-dimethylphenyl)-2-[4-[3-(3,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-1,3-thiazolidin-4-one has a molecular weight of 488.68 g/mol, XLogP of 6.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-2-[4-[3-(3,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 4596326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).