methyl 2-[[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioylamino]-2-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate

C32H29F3N6O4S2 — CID 171923807

About methyl 2-[[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioylamino]-2-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate

methyl 2-[[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioylamino]-2-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate (PubChem CID 171923807) has the molecular formula C32H29F3N6O4S2 and a molecular weight of 682.75 g/mol. Its IUPAC name is methyl 2-[[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioylamino]-2-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioylamino]-2-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate
• PubChem CID: 171923807
• Molecular Formula: C32H29F3N6O4S2
• Molecular Weight: 682.75 g/mol
• Exact Mass: 682.16
• IUPAC Name: methyl 2-[[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioylamino]-2-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate
• SMILES: COC(=O)C(NC(=S)N=C1SCC(=O)N1c1cc(OC)ccc1C(C)C)c1ccc(-c2ncn(-c3ccc(C(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C32H29F3N6O4S2/c1-18(2)24-14-13-23(44-3)15-25(24)41-26(42)16-47-31(41)38-30(46)37-27(29(43)45-4)19-5-7-20(8-6-19)28-36-17-40(39-28)22-11-9-21(10-12-22)32(33,34)35/h5-15,17-18,27H,16H2,1-4H3,(H,37,46)
• InChIKey: GUZZQBXRXJNBEX-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 110.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.75
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 methyl 2-[[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioylamino]-2-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate?

The IUPAC name of methyl 2-[[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioylamino]-2-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate (CID 171923807) is methyl 2-[[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioylamino]-2-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate.

What is the SMILES notation for methyl 2-[[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioylamino]-2-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate?

The canonical SMILES for methyl 2-[[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioylamino]-2-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate is COC(=O)C(NC(=S)N=C1SCC(=O)N1c1cc(OC)ccc1C(C)C)c1ccc(-c2ncn(-c3ccc(C(F)(F)F)cc3)n2)cc1.

What is the InChIKey of methyl 2-[[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioylamino]-2-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate?

The InChIKey is GUZZQBXRXJNBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N6O4S2/c1-18(2)24-14-13-23(44-3)15-25(24)41-26(42)16-47-31(41)38-30(46)37-27(29(43)45-4)19-5-7-20(8-6-19)28-36-17-40(39-28)22-11-9-21(10-12-22)32(33,34)35/h5-15,17-18,27H,16H2,1-4H3,(H,37,46).

What are the key properties of methyl 2-[[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioylamino]-2-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate?

methyl 2-[[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioylamino]-2-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate has a molecular weight of 682.75 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioylamino]-2-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate is sourced from PubChem (CID 171923807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).