(E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]prop-2-enamide

C17H10BrClF2N2O2S2 — CID 2574687

About (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]prop-2-enamide

(E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 2574687) has the molecular formula C17H10BrClF2N2O2S2 and a molecular weight of 491.77 g/mol. Its IUPAC name is (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]prop-2-enamide
• PubChem CID: 2574687
• Molecular Formula: C17H10BrClF2N2O2S2
• Molecular Weight: 491.77 g/mol
• Exact Mass: 489.90
• IUPAC Name: (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]prop-2-enamide
• SMILES: O=C(/C=C/c1cc(Br)ccc1OC(F)F)Nc1nc(-c2ccc(Cl)s2)cs1
• InChI: InChI=1S/C17H10BrClF2N2O2S2/c18-10-2-3-12(25-16(20)21)9(7-10)1-6-15(24)23-17-22-11(8-26-17)13-4-5-14(19)27-13/h1-8,16H,(H,22,23,24)/b6-1+
• InChIKey: WPZZLNDNJSUGPZ-LZCJLJQNSA-N
• XLogP: 6.54
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.77
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]prop-2-enamide?

The IUPAC name of (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]prop-2-enamide (CID 2574687) is (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]prop-2-enamide.

What is the SMILES notation for (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]prop-2-enamide?

The canonical SMILES for (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]prop-2-enamide is O=C(/C=C/c1cc(Br)ccc1OC(F)F)Nc1nc(-c2ccc(Cl)s2)cs1.

What is the InChIKey of (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]prop-2-enamide?

The InChIKey is WPZZLNDNJSUGPZ-LZCJLJQNSA-N. The full InChI is InChI=1S/C17H10BrClF2N2O2S2/c18-10-2-3-12(25-16(20)21)9(7-10)1-6-15(24)23-17-22-11(8-26-17)13-4-5-14(19)27-13/h1-8,16H,(H,22,23,24)/b6-1+.

What are the key properties of (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]prop-2-enamide?

(E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 491.77 g/mol, XLogP of 6.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 2574687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).