(3Z)-1-[2-cyano-4-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea

C29H24F5N7O2S2 — CID 163283639

About (3Z)-1-[2-cyano-4-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea

(3Z)-1-[2-cyano-4-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea (PubChem CID 163283639) has the molecular formula C29H24F5N7O2S2 and a molecular weight of 661.68 g/mol. Its IUPAC name is (3Z)-1-[2-cyano-4-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea.

Molecular Properties

• Compound Name: (3Z)-1-[2-cyano-4-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea
• PubChem CID: 163283639
• Molecular Formula: C29H24F5N7O2S2
• Molecular Weight: 661.68 g/mol
• Exact Mass: 661.14
• IUPAC Name: (3Z)-1-[2-cyano-4-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea
• SMILES: CCCc1ccc(C)cc1N1C(=O)CS/C1=N\C(=O)Nc1ccc(-c2ncn(-c3ccc(S(F)(F)(F)(F)F)cc3)n2)cc1C#N
• InChI: InChI=1S/C29H24F5N7O2S2/c1-3-4-19-6-5-18(2)13-25(19)41-26(42)16-44-29(41)38-28(43)37-24-12-7-20(14-21(24)15-35)27-36-17-40(39-27)22-8-10-23(11-9-22)45(30,31,32,33)34/h5-14,17H,3-4,16H2,1-2H3,(H,37,43)/b38-29-
• InChIKey: ORVLZBDNCNKSAY-ZDNCSJAVSA-N
• XLogP: 8.39
• TPSA: 116.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.68
LogP ≤ 5	8.39
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 (3Z)-1-[2-cyano-4-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The IUPAC name of (3Z)-1-[2-cyano-4-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea (CID 163283639) is (3Z)-1-[2-cyano-4-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea.

What is the SMILES notation for (3Z)-1-[2-cyano-4-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The canonical SMILES for (3Z)-1-[2-cyano-4-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea is CCCc1ccc(C)cc1N1C(=O)CS/C1=N\C(=O)Nc1ccc(-c2ncn(-c3ccc(S(F)(F)(F)(F)F)cc3)n2)cc1C#N.

What is the InChIKey of (3Z)-1-[2-cyano-4-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The InChIKey is ORVLZBDNCNKSAY-ZDNCSJAVSA-N. The full InChI is InChI=1S/C29H24F5N7O2S2/c1-3-4-19-6-5-18(2)13-25(19)41-26(42)16-44-29(41)38-28(43)37-24-12-7-20(14-21(24)15-35)27-36-17-40(39-27)22-8-10-23(11-9-22)45(30,31,32,33)34/h5-14,17H,3-4,16H2,1-2H3,(H,37,43)/b38-29-.

What are the key properties of (3Z)-1-[2-cyano-4-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea?

(3Z)-1-[2-cyano-4-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea has a molecular weight of 661.68 g/mol, XLogP of 8.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-1-[2-cyano-4-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea is sourced from PubChem (CID 163283639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).