N-[1-[2-fluoro-4-[(E)-[(Z)-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]-3-methylpyrazol-4-yl]-4-(trifluoromethoxy)benzamide

C31H26F4N6O3S — CID 155773769

About N-[1-[2-fluoro-4-[(E)-[(Z)-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]-3-methylpyrazol-4-yl]-4-(trifluoromethoxy)benzamide

N-[1-[2-fluoro-4-[(E)-[(Z)-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]-3-methylpyrazol-4-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 155773769) has the molecular formula C31H26F4N6O3S and a molecular weight of 638.65 g/mol. Its IUPAC name is N-[1-[2-fluoro-4-[(E)-[(Z)-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]-3-methylpyrazol-4-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: N-[1-[2-fluoro-4-[(E)-[(Z)-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]-3-methylpyrazol-4-yl]-4-(trifluoromethoxy)benzamide
• PubChem CID: 155773769
• Molecular Formula: C31H26F4N6O3S
• Molecular Weight: 638.65 g/mol
• Exact Mass: 638.17
• IUPAC Name: N-[1-[2-fluoro-4-[(E)-[(Z)-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]-3-methylpyrazol-4-yl]-4-(trifluoromethoxy)benzamide
• SMILES: Cc1nn(-c2ccc(/C=N/N=C3\SCC(=O)N3c3ccccc3C(C)C)cc2F)cc1NC(=O)c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C31H26F4N6O3S/c1-18(2)23-6-4-5-7-26(23)41-28(42)17-45-30(41)38-36-15-20-8-13-27(24(32)14-20)40-16-25(19(3)39-40)37-29(43)21-9-11-22(12-10-21)44-31(33,34)35/h4-16,18H,17H2,1-3H3,(H,37,43)/b36-15+,38-30-
• InChIKey: MGJVXIVKNGRRLV-ABEAPBSFSA-N
• XLogP: 7.06
• TPSA: 101.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.65
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-fluoro-4-[(E)-[(Z)-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]-3-methylpyrazol-4-yl]-4-(trifluoromethoxy)benzamide?

The IUPAC name of N-[1-[2-fluoro-4-[(E)-[(Z)-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]-3-methylpyrazol-4-yl]-4-(trifluoromethoxy)benzamide (CID 155773769) is N-[1-[2-fluoro-4-[(E)-[(Z)-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]-3-methylpyrazol-4-yl]-4-(trifluoromethoxy)benzamide.

What is the SMILES notation for N-[1-[2-fluoro-4-[(E)-[(Z)-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]-3-methylpyrazol-4-yl]-4-(trifluoromethoxy)benzamide?

The canonical SMILES for N-[1-[2-fluoro-4-[(E)-[(Z)-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]-3-methylpyrazol-4-yl]-4-(trifluoromethoxy)benzamide is Cc1nn(-c2ccc(/C=N/N=C3\SCC(=O)N3c3ccccc3C(C)C)cc2F)cc1NC(=O)c1ccc(OC(F)(F)F)cc1.

What is the InChIKey of N-[1-[2-fluoro-4-[(E)-[(Z)-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]-3-methylpyrazol-4-yl]-4-(trifluoromethoxy)benzamide?

The InChIKey is MGJVXIVKNGRRLV-ABEAPBSFSA-N. The full InChI is InChI=1S/C31H26F4N6O3S/c1-18(2)23-6-4-5-7-26(23)41-28(42)17-45-30(41)38-36-15-20-8-13-27(24(32)14-20)40-16-25(19(3)39-40)37-29(43)21-9-11-22(12-10-21)44-31(33,34)35/h4-16,18H,17H2,1-3H3,(H,37,43)/b36-15+,38-30-.

What are the key properties of N-[1-[2-fluoro-4-[(E)-[(Z)-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]-3-methylpyrazol-4-yl]-4-(trifluoromethoxy)benzamide?

N-[1-[2-fluoro-4-[(E)-[(Z)-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]-3-methylpyrazol-4-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 638.65 g/mol, XLogP of 7.06, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-fluoro-4-[(E)-[(Z)-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]-3-methylpyrazol-4-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 155773769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).