1-[3-(4-methoxy-2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]urea

C28H26N6O3S — CID 157178855

About 1-[3-(4-methoxy-2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]urea

1-[3-(4-methoxy-2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]urea (PubChem CID 157178855) has the molecular formula C28H26N6O3S and a molecular weight of 526.62 g/mol. Its IUPAC name is 1-[3-(4-methoxy-2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-(4-methoxy-2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]urea
• PubChem CID: 157178855
• Molecular Formula: C28H26N6O3S
• Molecular Weight: 526.62 g/mol
• Exact Mass: 526.18
• IUPAC Name: 1-[3-(4-methoxy-2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]urea
• SMILES: COc1cc(C)c(N2C(=O)CSC2=NC(=O)Nc2ccc(-c3ncn(-c4ccc(C)cc4)n3)cc2)c(C)c1
• InChI: InChI=1S/C28H26N6O3S/c1-17-5-11-22(12-6-17)33-16-29-26(32-33)20-7-9-21(10-8-20)30-27(36)31-28-34(24(35)15-38-28)25-18(2)13-23(37-4)14-19(25)3/h5-14,16H,15H2,1-4H3,(H,30,36)
• InChIKey: AOIMDQDEWYRVSJ-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 101.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.62
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'rhod_sat_C(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methoxy-2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]urea?

The IUPAC name of 1-[3-(4-methoxy-2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]urea (CID 157178855) is 1-[3-(4-methoxy-2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]urea.

What is the SMILES notation for 1-[3-(4-methoxy-2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]urea?

The canonical SMILES for 1-[3-(4-methoxy-2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]urea is COc1cc(C)c(N2C(=O)CSC2=NC(=O)Nc2ccc(-c3ncn(-c4ccc(C)cc4)n3)cc2)c(C)c1.

What is the InChIKey of 1-[3-(4-methoxy-2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]urea?

The InChIKey is AOIMDQDEWYRVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O3S/c1-17-5-11-22(12-6-17)33-16-29-26(32-33)20-7-9-21(10-8-20)30-27(36)31-28-34(24(35)15-38-28)25-18(2)13-23(37-4)14-19(25)3/h5-14,16H,15H2,1-4H3,(H,30,36).

What are the key properties of 1-[3-(4-methoxy-2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]urea?

1-[3-(4-methoxy-2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]urea has a molecular weight of 526.62 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-methoxy-2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]urea is sourced from PubChem (CID 157178855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).