methyl 2-[[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioylamino]-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butanoate

C33H30F4N6O4S2 — CID 171923811

About methyl 2-[[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioylamino]-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butanoate

methyl 2-[[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioylamino]-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butanoate (PubChem CID 171923811) has the molecular formula C33H30F4N6O4S2 and a molecular weight of 714.77 g/mol. Its IUPAC name is methyl 2-[[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioylamino]-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butanoate.

Molecular Properties

• Compound Name: methyl 2-[[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioylamino]-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butanoate
• PubChem CID: 171923811
• Molecular Formula: C33H30F4N6O4S2
• Molecular Weight: 714.77 g/mol
• Exact Mass: 714.17
• IUPAC Name: methyl 2-[[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioylamino]-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butanoate
• SMILES: COC(=O)C(CCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)NC(=S)N=C1SCC(=O)N1c1ccc(F)cc1C(C)C
• InChI: InChI=1S/C33H30F4N6O4S2/c1-19(2)25-16-22(34)9-15-27(25)43-28(44)17-49-32(43)40-31(48)39-26(30(45)46-3)14-6-20-4-7-21(8-5-20)29-38-18-42(41-29)23-10-12-24(13-11-23)47-33(35,36)37/h4-5,7-13,15-16,18-19,26H,6,14,17H2,1-3H3,(H,39,48)
• InChIKey: QWMBSGCGFOULME-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 110.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.77
LogP ≤ 5	6.58
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-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioylamino]-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butanoate?

The IUPAC name of methyl 2-[[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioylamino]-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butanoate (CID 171923811) is methyl 2-[[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioylamino]-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butanoate.

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

The canonical SMILES for methyl 2-[[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioylamino]-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butanoate is COC(=O)C(CCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)NC(=S)N=C1SCC(=O)N1c1ccc(F)cc1C(C)C.

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

The InChIKey is QWMBSGCGFOULME-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F4N6O4S2/c1-19(2)25-16-22(34)9-15-27(25)43-28(44)17-49-32(43)40-31(48)39-26(30(45)46-3)14-6-20-4-7-21(8-5-20)29-38-18-42(41-29)23-10-12-24(13-11-23)47-33(35,36)37/h4-5,7-13,15-16,18-19,26H,6,14,17H2,1-3H3,(H,39,48).

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

methyl 2-[[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioylamino]-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butanoate has a molecular weight of 714.77 g/mol, XLogP of 6.58, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioylamino]-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butanoate is sourced from PubChem (CID 171923811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).