(E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]prop-2-enamide

C31H24BrFN2O3S — CID 53267343

About (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]prop-2-enamide

(E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]prop-2-enamide (PubChem CID 53267343) has the molecular formula C31H24BrFN2O3S and a molecular weight of 603.51 g/mol. Its IUPAC name is (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]prop-2-enamide
• PubChem CID: 53267343
• Molecular Formula: C31H24BrFN2O3S
• Molecular Weight: 603.51 g/mol
• Exact Mass: 602.07
• IUPAC Name: (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]prop-2-enamide
• SMILES: COc1cc(/C=C/C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc(Br)c1OCc1ccccc1F
• InChI: InChI=1S/C31H24BrFN2O3S/c1-19-7-13-26-28(15-19)39-31(35-26)21-9-11-23(12-10-21)34-29(36)14-8-20-16-24(32)30(27(17-20)37-2)38-18-22-5-3-4-6-25(22)33/h3-17H,18H2,1-2H3,(H,34,36)/b14-8+
• InChIKey: VIAXOFUTIOMMPH-RIYZIHGNSA-N
• XLogP: 8.41
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.51
LogP ≤ 5	8.41
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-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]prop-2-enamide?

The IUPAC name of (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]prop-2-enamide (CID 53267343) is (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]prop-2-enamide is COc1cc(/C=C/C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc(Br)c1OCc1ccccc1F.

What is the InChIKey of (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]prop-2-enamide?

The InChIKey is VIAXOFUTIOMMPH-RIYZIHGNSA-N. The full InChI is InChI=1S/C31H24BrFN2O3S/c1-19-7-13-26-28(15-19)39-31(35-26)21-9-11-23(12-10-21)34-29(36)14-8-20-16-24(32)30(27(17-20)37-2)38-18-22-5-3-4-6-25(22)33/h3-17H,18H2,1-2H3,(H,34,36)/b14-8+.

What are the key properties of (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]prop-2-enamide?

(E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]prop-2-enamide has a molecular weight of 603.51 g/mol, XLogP of 8.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 53267343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).