(3Z)-1-[2-chloro-4-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]phenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoro-1-methoxyethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea

C30H22ClF6N5O4S — CID 155581054

About (3Z)-1-[2-chloro-4-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]phenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoro-1-methoxyethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea

(3Z)-1-[2-chloro-4-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]phenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoro-1-methoxyethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea (PubChem CID 155581054) has the molecular formula C30H22ClF6N5O4S and a molecular weight of 698.05 g/mol. Its IUPAC name is (3Z)-1-[2-chloro-4-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]phenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoro-1-methoxyethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea.

Molecular Properties

• Compound Name: (3Z)-1-[2-chloro-4-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]phenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoro-1-methoxyethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea
• PubChem CID: 155581054
• Molecular Formula: C30H22ClF6N5O4S
• Molecular Weight: 698.05 g/mol
• Exact Mass: 697.10
• IUPAC Name: (3Z)-1-[2-chloro-4-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]phenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoro-1-methoxyethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea
• SMILES: COC(c1ccc(C)cc1N1C(=O)CS/C1=N\C(=O)Nc1ccc(-n2cnc(-c3ccc(OC(F)(F)F)cc3)c2)cc1Cl)C(F)(F)F
• InChI: InChI=1S/C30H22ClF6N5O4S/c1-16-3-9-20(26(45-2)29(32,33)34)24(11-16)42-25(43)14-47-28(42)40-27(44)39-22-10-6-18(12-21(22)31)41-13-23(38-15-41)17-4-7-19(8-5-17)46-30(35,36)37/h3-13,15,26H,14H2,1-2H3,(H,39,44)/b40-28-
• InChIKey: FYKLJDNLAJXUTK-VDMDNSBISA-N
• XLogP: 8.32
• TPSA: 98.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.05
LogP ≤ 5	8.32
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-chloro-4-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]phenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoro-1-methoxyethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The IUPAC name of (3Z)-1-[2-chloro-4-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]phenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoro-1-methoxyethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea (CID 155581054) is (3Z)-1-[2-chloro-4-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]phenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoro-1-methoxyethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea.

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

The canonical SMILES for (3Z)-1-[2-chloro-4-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]phenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoro-1-methoxyethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea is COC(c1ccc(C)cc1N1C(=O)CS/C1=N\C(=O)Nc1ccc(-n2cnc(-c3ccc(OC(F)(F)F)cc3)c2)cc1Cl)C(F)(F)F.

What is the InChIKey of (3Z)-1-[2-chloro-4-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]phenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoro-1-methoxyethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The InChIKey is FYKLJDNLAJXUTK-VDMDNSBISA-N. The full InChI is InChI=1S/C30H22ClF6N5O4S/c1-16-3-9-20(26(45-2)29(32,33)34)24(11-16)42-25(43)14-47-28(42)40-27(44)39-22-10-6-18(12-21(22)31)41-13-23(38-15-41)17-4-7-19(8-5-17)46-30(35,36)37/h3-13,15,26H,14H2,1-2H3,(H,39,44)/b40-28-.

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

(3Z)-1-[2-chloro-4-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]phenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoro-1-methoxyethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea has a molecular weight of 698.05 g/mol, XLogP of 8.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-1-[2-chloro-4-[4-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]phenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoro-1-methoxyethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea is sourced from PubChem (CID 155581054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).