1-[4-[2-[1-(4-bromophenyl)-1,2,4-triazol-3-yl]ethyl]phenyl]-3-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]urea

C29H27BrN6O2S — CID 154520496

About 1-[4-[2-[1-(4-bromophenyl)-1,2,4-triazol-3-yl]ethyl]phenyl]-3-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]urea

1-[4-[2-[1-(4-bromophenyl)-1,2,4-triazol-3-yl]ethyl]phenyl]-3-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]urea (PubChem CID 154520496) has the molecular formula C29H27BrN6O2S and a molecular weight of 603.55 g/mol. Its IUPAC name is 1-[4-[2-[1-(4-bromophenyl)-1,2,4-triazol-3-yl]ethyl]phenyl]-3-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]urea.

Molecular Properties

• Compound Name: 1-[4-[2-[1-(4-bromophenyl)-1,2,4-triazol-3-yl]ethyl]phenyl]-3-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]urea
• PubChem CID: 154520496
• Molecular Formula: C29H27BrN6O2S
• Molecular Weight: 603.55 g/mol
• Exact Mass: 602.11
• IUPAC Name: 1-[4-[2-[1-(4-bromophenyl)-1,2,4-triazol-3-yl]ethyl]phenyl]-3-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]urea
• SMILES: CC(C)c1ccccc1N1C(=O)CSC1=NC(=O)Nc1ccc(CCc2ncn(-c3ccc(Br)cc3)n2)cc1
• InChI: InChI=1S/C29H27BrN6O2S/c1-19(2)24-5-3-4-6-25(24)36-27(37)17-39-29(36)33-28(38)32-22-12-7-20(8-13-22)9-16-26-31-18-35(34-26)23-14-10-21(30)11-15-23/h3-8,10-15,18-19H,9,16-17H2,1-2H3,(H,32,38)
• InChIKey: QOZFAMFKPXMOAD-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 92.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.55
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[4-[2-[1-(4-bromophenyl)-1,2,4-triazol-3-yl]ethyl]phenyl]-3-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]urea?

The IUPAC name of 1-[4-[2-[1-(4-bromophenyl)-1,2,4-triazol-3-yl]ethyl]phenyl]-3-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]urea (CID 154520496) is 1-[4-[2-[1-(4-bromophenyl)-1,2,4-triazol-3-yl]ethyl]phenyl]-3-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]urea.

What is the SMILES notation for 1-[4-[2-[1-(4-bromophenyl)-1,2,4-triazol-3-yl]ethyl]phenyl]-3-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]urea?

The canonical SMILES for 1-[4-[2-[1-(4-bromophenyl)-1,2,4-triazol-3-yl]ethyl]phenyl]-3-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]urea is CC(C)c1ccccc1N1C(=O)CSC1=NC(=O)Nc1ccc(CCc2ncn(-c3ccc(Br)cc3)n2)cc1.

What is the InChIKey of 1-[4-[2-[1-(4-bromophenyl)-1,2,4-triazol-3-yl]ethyl]phenyl]-3-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]urea?

The InChIKey is QOZFAMFKPXMOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrN6O2S/c1-19(2)24-5-3-4-6-25(24)36-27(37)17-39-29(36)33-28(38)32-22-12-7-20(8-13-22)9-16-26-31-18-35(34-26)23-14-10-21(30)11-15-23/h3-8,10-15,18-19H,9,16-17H2,1-2H3,(H,32,38).

What are the key properties of 1-[4-[2-[1-(4-bromophenyl)-1,2,4-triazol-3-yl]ethyl]phenyl]-3-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]urea?

1-[4-[2-[1-(4-bromophenyl)-1,2,4-triazol-3-yl]ethyl]phenyl]-3-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]urea has a molecular weight of 603.55 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[1-(4-bromophenyl)-1,2,4-triazol-3-yl]ethyl]phenyl]-3-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]urea is sourced from PubChem (CID 154520496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).