4-[[3-[1-(2,6-difluorophenyl)ethylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one

C26H21F2N5OS2 — CID 23934902

About 4-[[3-[1-(2,6-difluorophenyl)ethylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[[3-[1-(2,6-difluorophenyl)ethylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 23934902) has the molecular formula C26H21F2N5OS2 and a molecular weight of 521.62 g/mol. Its IUPAC name is 4-[[3-[1-(2,6-difluorophenyl)ethylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: 4-[[3-[1-(2,6-difluorophenyl)ethylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
• PubChem CID: 23934902
• Molecular Formula: C26H21F2N5OS2
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.12
• IUPAC Name: 4-[[3-[1-(2,6-difluorophenyl)ethylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
• SMILES: CC(=Nn1c(-c2cccs2)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O)c1c(F)cccc1F
• InChI: InChI=1S/C26H21F2N5OS2/c1-16(23-19(27)11-7-12-20(23)28)30-32-21(22-13-8-14-35-22)15-36-26(32)29-24-17(2)31(3)33(25(24)34)18-9-5-4-6-10-18/h4-15H,1-3H3/b29-26-,30-16?
• InChIKey: MRLLVAXAWWSQBX-GFIFRGSWSA-N
• XLogP: 5.86
• TPSA: 56.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[1-(2,6-difluorophenyl)ethylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?

The IUPAC name of 4-[[3-[1-(2,6-difluorophenyl)ethylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 23934902) is 4-[[3-[1-(2,6-difluorophenyl)ethylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

What is the SMILES notation for 4-[[3-[1-(2,6-difluorophenyl)ethylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?

The canonical SMILES for 4-[[3-[1-(2,6-difluorophenyl)ethylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is CC(=Nn1c(-c2cccs2)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O)c1c(F)cccc1F.

What is the InChIKey of 4-[[3-[1-(2,6-difluorophenyl)ethylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?

The InChIKey is MRLLVAXAWWSQBX-GFIFRGSWSA-N. The full InChI is InChI=1S/C26H21F2N5OS2/c1-16(23-19(27)11-7-12-20(23)28)30-32-21(22-13-8-14-35-22)15-36-26(32)29-24-17(2)31(3)33(25(24)34)18-9-5-4-6-10-18/h4-15H,1-3H3/b29-26-,30-16?.

What are the key properties of 4-[[3-[1-(2,6-difluorophenyl)ethylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?

4-[[3-[1-(2,6-difluorophenyl)ethylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 521.62 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[1-(2,6-difluorophenyl)ethylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 23934902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).