(E)-4-bromo-N-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pent-4-enethioamide

C33H29BrF3N5O2S2 — CID 153212035

About (E)-4-bromo-N-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pent-4-enethioamide

(E)-4-bromo-N-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pent-4-enethioamide (PubChem CID 153212035) has the molecular formula C33H29BrF3N5O2S2 and a molecular weight of 728.66 g/mol. Its IUPAC name is (E)-4-bromo-N-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pent-4-enethioamide.

Molecular Properties

• Compound Name: (E)-4-bromo-N-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pent-4-enethioamide
• PubChem CID: 153212035
• Molecular Formula: C33H29BrF3N5O2S2
• Molecular Weight: 728.66 g/mol
• Exact Mass: 727.09
• IUPAC Name: (E)-4-bromo-N-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pent-4-enethioamide
• SMILES: Cc1ccc(C(C)C)c(N2C(=O)CS/C2=N\C(=S)CC/C(Br)=C\c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1
• InChI: InChI=1S/C33H29BrF3N5O2S2/c1-20(2)27-14-4-21(3)16-28(27)42-30(43)18-46-32(42)39-29(45)15-9-24(34)17-22-5-7-23(8-6-22)31-38-19-41(40-31)25-10-12-26(13-11-25)44-33(35,36)37/h4-8,10-14,16-17,19-20H,9,15,18H2,1-3H3/b24-17+,39-32-
• InChIKey: WLZHODGYHYPEST-JPUDXZPNSA-N
• XLogP: 9.24
• TPSA: 72.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.66
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-bromo-N-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pent-4-enethioamide?

The IUPAC name of (E)-4-bromo-N-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pent-4-enethioamide (CID 153212035) is (E)-4-bromo-N-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pent-4-enethioamide.

What is the SMILES notation for (E)-4-bromo-N-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pent-4-enethioamide?

The canonical SMILES for (E)-4-bromo-N-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pent-4-enethioamide is Cc1ccc(C(C)C)c(N2C(=O)CS/C2=N\C(=S)CC/C(Br)=C\c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1.

What is the InChIKey of (E)-4-bromo-N-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pent-4-enethioamide?

The InChIKey is WLZHODGYHYPEST-JPUDXZPNSA-N. The full InChI is InChI=1S/C33H29BrF3N5O2S2/c1-20(2)27-14-4-21(3)16-28(27)42-30(43)18-46-32(42)39-29(45)15-9-24(34)17-22-5-7-23(8-6-22)31-38-19-41(40-31)25-10-12-26(13-11-25)44-33(35,36)37/h4-8,10-14,16-17,19-20H,9,15,18H2,1-3H3/b24-17+,39-32-.

What are the key properties of (E)-4-bromo-N-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pent-4-enethioamide?

(E)-4-bromo-N-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pent-4-enethioamide has a molecular weight of 728.66 g/mol, XLogP of 9.24, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-bromo-N-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pent-4-enethioamide is sourced from PubChem (CID 153212035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).