(E)-3-[3-(5-chlorothiophen-2-yl)-1-phenylpyrazol-4-yl]-N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluorophenyl]prop-2-enamide

C25H20ClFN4O3S2 — CID 166435894

About (E)-3-[3-(5-chlorothiophen-2-yl)-1-phenylpyrazol-4-yl]-N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluorophenyl]prop-2-enamide

(E)-3-[3-(5-chlorothiophen-2-yl)-1-phenylpyrazol-4-yl]-N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluorophenyl]prop-2-enamide (PubChem CID 166435894) has the molecular formula C25H20ClFN4O3S2 and a molecular weight of 543.05 g/mol. Its IUPAC name is (E)-3-[3-(5-chlorothiophen-2-yl)-1-phenylpyrazol-4-yl]-N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluorophenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3-(5-chlorothiophen-2-yl)-1-phenylpyrazol-4-yl]-N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluorophenyl]prop-2-enamide
• PubChem CID: 166435894
• Molecular Formula: C25H20ClFN4O3S2
• Molecular Weight: 543.05 g/mol
• Exact Mass: 542.06
• IUPAC Name: (E)-3-[3-(5-chlorothiophen-2-yl)-1-phenylpyrazol-4-yl]-N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluorophenyl]prop-2-enamide
• SMILES: O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)s1)Nc1ccc(F)c(N2CCCS2(=O)=O)c1
• InChI: InChI=1S/C25H20ClFN4O3S2/c26-23-11-10-22(35-23)25-17(16-30(29-25)19-5-2-1-3-6-19)7-12-24(32)28-18-8-9-20(27)21(15-18)31-13-4-14-36(31,33)34/h1-3,5-12,15-16H,4,13-14H2,(H,28,32)/b12-7+
• InChIKey: OMUWTBBGSTXMER-KPKJPENVSA-N
• XLogP: 5.59
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.05
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(5-chlorothiophen-2-yl)-1-phenylpyrazol-4-yl]-N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluorophenyl]prop-2-enamide?

The IUPAC name of (E)-3-[3-(5-chlorothiophen-2-yl)-1-phenylpyrazol-4-yl]-N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluorophenyl]prop-2-enamide (CID 166435894) is (E)-3-[3-(5-chlorothiophen-2-yl)-1-phenylpyrazol-4-yl]-N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluorophenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[3-(5-chlorothiophen-2-yl)-1-phenylpyrazol-4-yl]-N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluorophenyl]prop-2-enamide?

The canonical SMILES for (E)-3-[3-(5-chlorothiophen-2-yl)-1-phenylpyrazol-4-yl]-N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluorophenyl]prop-2-enamide is O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)s1)Nc1ccc(F)c(N2CCCS2(=O)=O)c1.

What is the InChIKey of (E)-3-[3-(5-chlorothiophen-2-yl)-1-phenylpyrazol-4-yl]-N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluorophenyl]prop-2-enamide?

The InChIKey is OMUWTBBGSTXMER-KPKJPENVSA-N. The full InChI is InChI=1S/C25H20ClFN4O3S2/c26-23-11-10-22(35-23)25-17(16-30(29-25)19-5-2-1-3-6-19)7-12-24(32)28-18-8-9-20(27)21(15-18)31-13-4-14-36(31,33)34/h1-3,5-12,15-16H,4,13-14H2,(H,28,32)/b12-7+.

What are the key properties of (E)-3-[3-(5-chlorothiophen-2-yl)-1-phenylpyrazol-4-yl]-N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluorophenyl]prop-2-enamide?

(E)-3-[3-(5-chlorothiophen-2-yl)-1-phenylpyrazol-4-yl]-N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluorophenyl]prop-2-enamide has a molecular weight of 543.05 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-(5-chlorothiophen-2-yl)-1-phenylpyrazol-4-yl]-N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 166435894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).