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

C30H27F5N8O2S2 — CID 163283654

About (3Z)-1-[2-cyano-4-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-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-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea (PubChem CID 163283654) has the molecular formula C30H27F5N8O2S2 and a molecular weight of 690.72 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-(dimethylamino)-2-propan-2-ylphenyl]-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-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea
• PubChem CID: 163283654
• Molecular Formula: C30H27F5N8O2S2
• Molecular Weight: 690.72 g/mol
• Exact Mass: 690.16
• IUPAC Name: (3Z)-1-[2-cyano-4-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea
• SMILES: CC(C)c1ccc(N(C)C)cc1N1C(=O)CS/C1=N\C(=O)Nc1ccc(-c2ncn(-c3ccc(S(F)(F)(F)(F)F)cc3)n2)cc1C#N
• InChI: InChI=1S/C30H27F5N8O2S2/c1-18(2)24-11-8-22(41(3)4)14-26(24)43-27(44)16-46-30(43)39-29(45)38-25-12-5-19(13-20(25)15-36)28-37-17-42(40-28)21-6-9-23(10-7-21)47(31,32,33,34)35/h5-14,17-18H,16H2,1-4H3,(H,38,45)/b39-30-
• InChIKey: DTYFYSFQKMYSBA-RRCMXBARSA-N
• XLogP: 8.32
• TPSA: 119.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.72
LogP ≤ 5	8.32
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-(dimethylamino)-2-propan-2-ylphenyl]-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-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea (CID 163283654) is (3Z)-1-[2-cyano-4-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-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-(dimethylamino)-2-propan-2-ylphenyl]-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-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea is CC(C)c1ccc(N(C)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-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The InChIKey is DTYFYSFQKMYSBA-RRCMXBARSA-N. The full InChI is InChI=1S/C30H27F5N8O2S2/c1-18(2)24-11-8-22(41(3)4)14-26(24)43-27(44)16-46-30(43)39-29(45)38-25-12-5-19(13-20(25)15-36)28-37-17-42(40-28)21-6-9-23(10-7-21)47(31,32,33,34)35/h5-14,17-18H,16H2,1-4H3,(H,38,45)/b39-30-.

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-(dimethylamino)-2-propan-2-ylphenyl]-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-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea has a molecular weight of 690.72 g/mol, XLogP of 8.32, 7 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-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea is sourced from PubChem (CID 163283654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).