2-[[3-(4-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoic acid

C32H29F3N6O5S — CID 154018707

About 2-[[3-(4-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoic acid

2-[[3-(4-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoic acid (PubChem CID 154018707) has the molecular formula C32H29F3N6O5S and a molecular weight of 666.68 g/mol. Its IUPAC name is 2-[[3-(4-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[3-(4-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoic acid
• PubChem CID: 154018707
• Molecular Formula: C32H29F3N6O5S
• Molecular Weight: 666.68 g/mol
• Exact Mass: 666.19
• IUPAC Name: 2-[[3-(4-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoic acid
• SMILES: Cc1ccc(N2C(=O)CSC2=NC(=O)NC(Cc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)C(=O)O)c(C(C)C)c1
• InChI: InChI=1S/C32H29F3N6O5S/c1-18(2)24-14-19(3)4-13-26(24)41-27(42)16-47-31(41)38-30(45)37-25(29(43)44)15-20-5-7-21(8-6-20)28-36-17-40(39-28)22-9-11-23(12-10-22)46-32(33,34)35/h4-14,17-18,25H,15-16H2,1-3H3,(H,37,45)(H,43,44)
• InChIKey: HFDFFWUSTSZOKS-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 139.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.68
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
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 2-[[3-(4-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoic acid?

The IUPAC name of 2-[[3-(4-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoic acid (CID 154018707) is 2-[[3-(4-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoic acid.

What is the SMILES notation for 2-[[3-(4-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoic acid?

The canonical SMILES for 2-[[3-(4-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoic acid is Cc1ccc(N2C(=O)CSC2=NC(=O)NC(Cc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)C(=O)O)c(C(C)C)c1.

What is the InChIKey of 2-[[3-(4-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoic acid?

The InChIKey is HFDFFWUSTSZOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N6O5S/c1-18(2)24-14-19(3)4-13-26(24)41-27(42)16-47-31(41)38-30(45)37-25(29(43)44)15-20-5-7-21(8-6-20)28-36-17-40(39-28)22-9-11-23(12-10-22)46-32(33,34)35/h4-14,17-18,25H,15-16H2,1-3H3,(H,37,45)(H,43,44).

What are the key properties of 2-[[3-(4-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoic acid?

2-[[3-(4-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoic acid has a molecular weight of 666.68 g/mol, XLogP of 6.11, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(4-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 154018707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).