1-[2-methyl-4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-(4-oxo-3-quinolin-5-yl-1,3-thiazolidin-2-ylidene)urea

C30H20F5N7O3S — CID 172690416

About 1-[2-methyl-4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-(4-oxo-3-quinolin-5-yl-1,3-thiazolidin-2-ylidene)urea

1-[2-methyl-4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-(4-oxo-3-quinolin-5-yl-1,3-thiazolidin-2-ylidene)urea (PubChem CID 172690416) has the molecular formula C30H20F5N7O3S and a molecular weight of 653.59 g/mol. Its IUPAC name is 1-[2-methyl-4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-(4-oxo-3-quinolin-5-yl-1,3-thiazolidin-2-ylidene)urea.

Molecular Properties

• Compound Name: 1-[2-methyl-4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-(4-oxo-3-quinolin-5-yl-1,3-thiazolidin-2-ylidene)urea
• PubChem CID: 172690416
• Molecular Formula: C30H20F5N7O3S
• Molecular Weight: 653.59 g/mol
• Exact Mass: 653.13
• IUPAC Name: 1-[2-methyl-4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-(4-oxo-3-quinolin-5-yl-1,3-thiazolidin-2-ylidene)urea
• SMILES: Cc1cc(-c2ncn(-c3ccc(OC(F)(F)C(F)(F)F)cc3)n2)ccc1NC(=O)N=C1SCC(=O)N1c1cccc2ncccc12
• InChI: InChI=1S/C30H20F5N7O3S/c1-17-14-18(26-37-16-41(40-26)19-8-10-20(11-9-19)45-30(34,35)29(31,32)33)7-12-22(17)38-27(44)39-28-42(25(43)15-46-28)24-6-2-5-23-21(24)4-3-13-36-23/h2-14,16H,15H2,1H3,(H,38,44)
• InChIKey: BPGQCHOCCJOOQT-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 114.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.59
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-(4-oxo-3-quinolin-5-yl-1,3-thiazolidin-2-ylidene)urea?

The IUPAC name of 1-[2-methyl-4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-(4-oxo-3-quinolin-5-yl-1,3-thiazolidin-2-ylidene)urea (CID 172690416) is 1-[2-methyl-4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-(4-oxo-3-quinolin-5-yl-1,3-thiazolidin-2-ylidene)urea.

What is the SMILES notation for 1-[2-methyl-4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-(4-oxo-3-quinolin-5-yl-1,3-thiazolidin-2-ylidene)urea?

The canonical SMILES for 1-[2-methyl-4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-(4-oxo-3-quinolin-5-yl-1,3-thiazolidin-2-ylidene)urea is Cc1cc(-c2ncn(-c3ccc(OC(F)(F)C(F)(F)F)cc3)n2)ccc1NC(=O)N=C1SCC(=O)N1c1cccc2ncccc12.

What is the InChIKey of 1-[2-methyl-4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-(4-oxo-3-quinolin-5-yl-1,3-thiazolidin-2-ylidene)urea?

The InChIKey is BPGQCHOCCJOOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F5N7O3S/c1-17-14-18(26-37-16-41(40-26)19-8-10-20(11-9-19)45-30(34,35)29(31,32)33)7-12-22(17)38-27(44)39-28-42(25(43)15-46-28)24-6-2-5-23-21(24)4-3-13-36-23/h2-14,16H,15H2,1H3,(H,38,44).

What are the key properties of 1-[2-methyl-4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-(4-oxo-3-quinolin-5-yl-1,3-thiazolidin-2-ylidene)urea?

1-[2-methyl-4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-(4-oxo-3-quinolin-5-yl-1,3-thiazolidin-2-ylidene)urea has a molecular weight of 653.59 g/mol, XLogP of 6.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-methyl-4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-(4-oxo-3-quinolin-5-yl-1,3-thiazolidin-2-ylidene)urea is sourced from PubChem (CID 172690416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).