(1Z)-1-[3-[2-(1-methoxyethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-4-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-yl]phenyl]urea

C30H28F5N5O3S2 — CID 163283609

About (1Z)-1-[3-[2-(1-methoxyethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-4-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-yl]phenyl]urea

(1Z)-1-[3-[2-(1-methoxyethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-4-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-yl]phenyl]urea (PubChem CID 163283609) has the molecular formula C30H28F5N5O3S2 and a molecular weight of 665.71 g/mol. Its IUPAC name is (1Z)-1-[3-[2-(1-methoxyethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-4-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-yl]phenyl]urea.

Molecular Properties

• Compound Name: (1Z)-1-[3-[2-(1-methoxyethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-4-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-yl]phenyl]urea
• PubChem CID: 163283609
• Molecular Formula: C30H28F5N5O3S2
• Molecular Weight: 665.71 g/mol
• Exact Mass: 665.16
• IUPAC Name: (1Z)-1-[3-[2-(1-methoxyethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-4-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-yl]phenyl]urea
• SMILES: COC(C)c1ccc(C)cc1N1C(=O)CS/C1=N\C(=O)Nc1ccc(-c2cn(-c3ccc(S(F)(F)(F)(F)F)cc3)cn2)cc1C
• InChI: InChI=1S/C30H28F5N5O3S2/c1-18-5-11-24(20(3)43-4)27(13-18)40-28(41)16-44-30(40)38-29(42)37-25-12-6-21(14-19(25)2)26-15-39(17-36-26)22-7-9-23(10-8-22)45(31,32,33,34)35/h5-15,17,20H,16H2,1-4H3,(H,37,42)/b38-30-
• InChIKey: BILROAROBBGUBK-ZREQDNEKSA-N
• XLogP: 9.19
• TPSA: 88.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.71
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 (1Z)-1-[3-[2-(1-methoxyethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-4-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-yl]phenyl]urea?

The IUPAC name of (1Z)-1-[3-[2-(1-methoxyethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-4-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-yl]phenyl]urea (CID 163283609) is (1Z)-1-[3-[2-(1-methoxyethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-4-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-yl]phenyl]urea.

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

The canonical SMILES for (1Z)-1-[3-[2-(1-methoxyethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-4-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-yl]phenyl]urea is COC(C)c1ccc(C)cc1N1C(=O)CS/C1=N\C(=O)Nc1ccc(-c2cn(-c3ccc(S(F)(F)(F)(F)F)cc3)cn2)cc1C.

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

The InChIKey is BILROAROBBGUBK-ZREQDNEKSA-N. The full InChI is InChI=1S/C30H28F5N5O3S2/c1-18-5-11-24(20(3)43-4)27(13-18)40-28(41)16-44-30(40)38-29(42)37-25-12-6-21(14-19(25)2)26-15-39(17-36-26)22-7-9-23(10-8-22)45(31,32,33,34)35/h5-15,17,20H,16H2,1-4H3,(H,37,42)/b38-30-.

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

(1Z)-1-[3-[2-(1-methoxyethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-4-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-yl]phenyl]urea has a molecular weight of 665.71 g/mol, XLogP of 9.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[3-[2-(1-methoxyethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-4-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-yl]phenyl]urea is sourced from PubChem (CID 163283609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).