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

C29H21F8N7O3S2 — CID 163283619

About (3Z)-1-[2-cyano-4-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-methyl-2-(3,3,3-trifluoropropoxy)phenyl]-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-(3,3,3-trifluoropropoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea (PubChem CID 163283619) has the molecular formula C29H21F8N7O3S2 and a molecular weight of 731.65 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-(3,3,3-trifluoropropoxy)phenyl]-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-(3,3,3-trifluoropropoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea
• PubChem CID: 163283619
• Molecular Formula: C29H21F8N7O3S2
• Molecular Weight: 731.65 g/mol
• Exact Mass: 731.10
• 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-(3,3,3-trifluoropropoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea
• SMILES: Cc1ccc(OCCC(F)(F)F)c(N2C(=O)CS/C2=N\C(=O)Nc2ccc(-c3ncn(-c4ccc(S(F)(F)(F)(F)F)cc4)n3)cc2C#N)c1
• InChI: InChI=1S/C29H21F8N7O3S2/c1-17-2-9-24(47-11-10-29(30,31)32)23(12-17)44-25(45)15-48-28(44)41-27(46)40-22-8-3-18(13-19(22)14-38)26-39-16-43(42-26)20-4-6-21(7-5-20)49(33,34,35,36)37/h2-9,12-13,16H,10-11,15H2,1H3,(H,40,46)/b41-28-
• InChIKey: PAYOCXFJEYMMEZ-DUJXHPOHSA-N
• XLogP: 8.77
• TPSA: 125.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.65
LogP ≤ 5	8.77
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'}

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-(3,3,3-trifluoropropoxy)phenyl]-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-(3,3,3-trifluoropropoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea (CID 163283619) is (3Z)-1-[2-cyano-4-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-methyl-2-(3,3,3-trifluoropropoxy)phenyl]-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-(3,3,3-trifluoropropoxy)phenyl]-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-(3,3,3-trifluoropropoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea is Cc1ccc(OCCC(F)(F)F)c(N2C(=O)CS/C2=N\C(=O)Nc2ccc(-c3ncn(-c4ccc(S(F)(F)(F)(F)F)cc4)n3)cc2C#N)c1.

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-(3,3,3-trifluoropropoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The InChIKey is PAYOCXFJEYMMEZ-DUJXHPOHSA-N. The full InChI is InChI=1S/C29H21F8N7O3S2/c1-17-2-9-24(47-11-10-29(30,31)32)23(12-17)44-25(45)15-48-28(44)41-27(46)40-22-8-3-18(13-19(22)14-38)26-39-16-43(42-26)20-4-6-21(7-5-20)49(33,34,35,36)37/h2-9,12-13,16H,10-11,15H2,1H3,(H,40,46)/b41-28-.

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-(3,3,3-trifluoropropoxy)phenyl]-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-(3,3,3-trifluoropropoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea has a molecular weight of 731.65 g/mol, XLogP of 8.77, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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-(3,3,3-trifluoropropoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea is sourced from PubChem (CID 163283619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).