[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl] N-[3-(2-butan-2-yloxy-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamate

C32H29F4N5O5S — CID 158894777

About [2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl] N-[3-(2-butan-2-yloxy-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamate

[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl] N-[3-(2-butan-2-yloxy-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamate (PubChem CID 158894777) has the molecular formula C32H29F4N5O5S and a molecular weight of 671.67 g/mol. Its IUPAC name is [2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl] N-[3-(2-butan-2-yloxy-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamate.

Molecular Properties

• Compound Name: [2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl] N-[3-(2-butan-2-yloxy-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamate
• PubChem CID: 158894777
• Molecular Formula: C32H29F4N5O5S
• Molecular Weight: 671.67 g/mol
• Exact Mass: 671.18
• IUPAC Name: [2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl] N-[3-(2-butan-2-yloxy-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamate
• SMILES: CCC(C)Oc1ccc(C)cc1N1C(=O)CSC1=NC(=O)OCC(F)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C32H29F4N5O5S/c1-4-20(3)45-27-14-5-19(2)15-26(27)41-28(42)17-47-30(41)38-31(43)44-16-25(33)21-6-8-22(9-7-21)29-37-18-40(39-29)23-10-12-24(13-11-23)46-32(34,35)36/h5-15,18,20,25H,4,16-17H2,1-3H3
• InChIKey: JERVITKKRHADSO-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 108.14 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.67
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl] N-[3-(2-butan-2-yloxy-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamate?

The IUPAC name of [2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl] N-[3-(2-butan-2-yloxy-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamate (CID 158894777) is [2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl] N-[3-(2-butan-2-yloxy-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamate.

What is the SMILES notation for [2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl] N-[3-(2-butan-2-yloxy-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamate?

The canonical SMILES for [2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl] N-[3-(2-butan-2-yloxy-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamate is CCC(C)Oc1ccc(C)cc1N1C(=O)CSC1=NC(=O)OCC(F)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of [2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl] N-[3-(2-butan-2-yloxy-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamate?

The InChIKey is JERVITKKRHADSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F4N5O5S/c1-4-20(3)45-27-14-5-19(2)15-26(27)41-28(42)17-47-30(41)38-31(43)44-16-25(33)21-6-8-22(9-7-21)29-37-18-40(39-29)23-10-12-24(13-11-23)46-32(34,35)36/h5-15,18,20,25H,4,16-17H2,1-3H3.

What are the key properties of [2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl] N-[3-(2-butan-2-yloxy-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamate?

[2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl] N-[3-(2-butan-2-yloxy-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamate has a molecular weight of 671.67 g/mol, XLogP of 7.60, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl] N-[3-(2-butan-2-yloxy-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamate is sourced from PubChem (CID 158894777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).