2-[2-(4-chlorophenoxy)ethylamino]-N-[4-(6-fluoro-3-pyridinyl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide

C25H18ClFN4O2S2 — CID 140783690

About 2-[2-(4-chlorophenoxy)ethylamino]-N-[4-(6-fluoro-3-pyridinyl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide

2-[2-(4-chlorophenoxy)ethylamino]-N-[4-(6-fluoro-3-pyridinyl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide (PubChem CID 140783690) has the molecular formula C25H18ClFN4O2S2 and a molecular weight of 525.03 g/mol. Its IUPAC name is 2-[2-(4-chlorophenoxy)ethylamino]-N-[4-(6-fluoro-3-pyridinyl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(4-chlorophenoxy)ethylamino]-N-[4-(6-fluoro-3-pyridinyl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide
• PubChem CID: 140783690
• Molecular Formula: C25H18ClFN4O2S2
• Molecular Weight: 525.03 g/mol
• Exact Mass: 524.05
• IUPAC Name: 2-[2-(4-chlorophenoxy)ethylamino]-N-[4-(6-fluoro-3-pyridinyl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide
• SMILES: O=C(Nc1ccc(-c2ccc(F)nc2)cc1)c1cc2sc(NCCOc3ccc(Cl)cc3)nc2s1
• InChI: InChI=1S/C25H18ClFN4O2S2/c26-17-4-8-19(9-5-17)33-12-11-28-25-31-24-21(35-25)13-20(34-24)23(32)30-18-6-1-15(2-7-18)16-3-10-22(27)29-14-16/h1-10,13-14H,11-12H2,(H,28,31)(H,30,32)
• InChIKey: DMIBDWCXDURUTN-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 76.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.03
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenoxy)ethylamino]-N-[4-(6-fluoro-3-pyridinyl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide?

The IUPAC name of 2-[2-(4-chlorophenoxy)ethylamino]-N-[4-(6-fluoro-3-pyridinyl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide (CID 140783690) is 2-[2-(4-chlorophenoxy)ethylamino]-N-[4-(6-fluoro-3-pyridinyl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide.

What is the SMILES notation for 2-[2-(4-chlorophenoxy)ethylamino]-N-[4-(6-fluoro-3-pyridinyl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide?

The canonical SMILES for 2-[2-(4-chlorophenoxy)ethylamino]-N-[4-(6-fluoro-3-pyridinyl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide is O=C(Nc1ccc(-c2ccc(F)nc2)cc1)c1cc2sc(NCCOc3ccc(Cl)cc3)nc2s1.

What is the InChIKey of 2-[2-(4-chlorophenoxy)ethylamino]-N-[4-(6-fluoro-3-pyridinyl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide?

The InChIKey is DMIBDWCXDURUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClFN4O2S2/c26-17-4-8-19(9-5-17)33-12-11-28-25-31-24-21(35-25)13-20(34-24)23(32)30-18-6-1-15(2-7-18)16-3-10-22(27)29-14-16/h1-10,13-14H,11-12H2,(H,28,31)(H,30,32).

What are the key properties of 2-[2-(4-chlorophenoxy)ethylamino]-N-[4-(6-fluoro-3-pyridinyl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide?

2-[2-(4-chlorophenoxy)ethylamino]-N-[4-(6-fluoro-3-pyridinyl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide has a molecular weight of 525.03 g/mol, XLogP of 6.96, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-chlorophenoxy)ethylamino]-N-[4-(6-fluoro-3-pyridinyl)phenyl]thieno[2,3-d][1,3]thiazole-5-carboxamide is sourced from PubChem (CID 140783690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).