(E)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide

C27H19BrClN3O2S — CID 2063047

About (E)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide

(E)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide (PubChem CID 2063047) has the molecular formula C27H19BrClN3O2S and a molecular weight of 564.89 g/mol. Its IUPAC name is (E)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide
• PubChem CID: 2063047
• Molecular Formula: C27H19BrClN3O2S
• Molecular Weight: 564.89 g/mol
• Exact Mass: 563.01
• IUPAC Name: (E)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide
• SMILES: N#C/C(=C\c1ccc(OCc2ccc(Cl)cc2)cc1)C(=O)Nc1ncc(Cc2ccc(Br)cc2)s1
• InChI: InChI=1S/C27H19BrClN3O2S/c28-22-7-1-19(2-8-22)14-25-16-31-27(35-25)32-26(33)21(15-30)13-18-5-11-24(12-6-18)34-17-20-3-9-23(29)10-4-20/h1-13,16H,14,17H2,(H,31,32,33)/b21-13+
• InChIKey: WEWVJBQQKMKWSA-FYJGNVAPSA-N
• XLogP: 7.27
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.89
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide?

The IUPAC name of (E)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide (CID 2063047) is (E)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide.

What is the SMILES notation for (E)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide?

The canonical SMILES for (E)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide is N#C/C(=C\c1ccc(OCc2ccc(Cl)cc2)cc1)C(=O)Nc1ncc(Cc2ccc(Br)cc2)s1.

What is the InChIKey of (E)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide?

The InChIKey is WEWVJBQQKMKWSA-FYJGNVAPSA-N. The full InChI is InChI=1S/C27H19BrClN3O2S/c28-22-7-1-19(2-8-22)14-25-16-31-27(35-25)32-26(33)21(15-30)13-18-5-11-24(12-6-18)34-17-20-3-9-23(29)10-4-20/h1-13,16H,14,17H2,(H,31,32,33)/b21-13+.

What are the key properties of (E)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide?

(E)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide has a molecular weight of 564.89 g/mol, XLogP of 7.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 2063047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).