(3Z)-1-[2-fluoro-4-[1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-(4-oxo-3-quinolin-5-yl-1,3-thiazolidin-2-ylidene)urea

C29H17F6N7O2S — CID 164535803

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

(3Z)-1-[2-fluoro-4-[1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-(4-oxo-3-quinolin-5-yl-1,3-thiazolidin-2-ylidene)urea (PubChem CID 164535803) has the molecular formula C29H17F6N7O2S and a molecular weight of 641.56 g/mol. Its IUPAC name is (3Z)-1-[2-fluoro-4-[1-[4-(1,1,2,2,2-pentafluoroethyl)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: (3Z)-1-[2-fluoro-4-[1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-(4-oxo-3-quinolin-5-yl-1,3-thiazolidin-2-ylidene)urea
• PubChem CID: 164535803
• Molecular Formula: C29H17F6N7O2S
• Molecular Weight: 641.56 g/mol
• Exact Mass: 641.11
• IUPAC Name: (3Z)-1-[2-fluoro-4-[1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-(4-oxo-3-quinolin-5-yl-1,3-thiazolidin-2-ylidene)urea
• SMILES: O=C(/N=C1\SCC(=O)N1c1cccc2ncccc12)Nc1ccc(-c2ncn(-c3ccc(C(F)(F)C(F)(F)F)cc3)n2)cc1F
• InChI: InChI=1S/C29H17F6N7O2S/c30-20-13-16(25-37-15-41(40-25)18-9-7-17(8-10-18)28(31,32)29(33,34)35)6-11-22(20)38-26(44)39-27-42(24(43)14-45-27)23-5-1-4-21-19(23)3-2-12-36-21/h1-13,15H,14H2,(H,38,44)/b39-27-
• InChIKey: PQYGWBCQFSVTJO-NOACJBATSA-N
• XLogP: 6.94
• TPSA: 105.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.56
LogP ≤ 5	6.94
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-[2-fluoro-4-[1-[4-(1,1,2,2,2-pentafluoroethyl)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 (3Z)-1-[2-fluoro-4-[1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-(4-oxo-3-quinolin-5-yl-1,3-thiazolidin-2-ylidene)urea (CID 164535803) is (3Z)-1-[2-fluoro-4-[1-[4-(1,1,2,2,2-pentafluoroethyl)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 (3Z)-1-[2-fluoro-4-[1-[4-(1,1,2,2,2-pentafluoroethyl)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 (3Z)-1-[2-fluoro-4-[1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-(4-oxo-3-quinolin-5-yl-1,3-thiazolidin-2-ylidene)urea is O=C(/N=C1\SCC(=O)N1c1cccc2ncccc12)Nc1ccc(-c2ncn(-c3ccc(C(F)(F)C(F)(F)F)cc3)n2)cc1F.

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

The InChIKey is PQYGWBCQFSVTJO-NOACJBATSA-N. The full InChI is InChI=1S/C29H17F6N7O2S/c30-20-13-16(25-37-15-41(40-25)18-9-7-17(8-10-18)28(31,32)29(33,34)35)6-11-22(20)38-26(44)39-27-42(24(43)14-45-27)23-5-1-4-21-19(23)3-2-12-36-21/h1-13,15H,14H2,(H,38,44)/b39-27-.

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

(3Z)-1-[2-fluoro-4-[1-[4-(1,1,2,2,2-pentafluoroethyl)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 641.56 g/mol, XLogP of 6.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-1-[2-fluoro-4-[1-[4-(1,1,2,2,2-pentafluoroethyl)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 164535803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).