N-[2-[2,4-dichloro-N-methyl-3-[(2-phenyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C33H24Cl2F3N3O3S — CID 57294249

About N-[2-[2,4-dichloro-N-methyl-3-[(2-phenyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

N-[2-[2,4-dichloro-N-methyl-3-[(2-phenyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 57294249) has the molecular formula C33H24Cl2F3N3O3S and a molecular weight of 670.54 g/mol. Its IUPAC name is N-[2-[2,4-dichloro-N-methyl-3-[(2-phenyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2,4-dichloro-N-methyl-3-[(2-phenyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 57294249
• Molecular Formula: C33H24Cl2F3N3O3S
• Molecular Weight: 670.54 g/mol
• Exact Mass: 669.09
• IUPAC Name: N-[2-[2,4-dichloro-N-methyl-3-[(2-phenyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: CN(C(=O)CNC(=O)C=Cc1ccc(C(F)(F)F)cc1)c1ccc(Cl)c(COc2cccc3sc(-c4ccccc4)nc23)c1Cl
• InChI: InChI=1S/C33H24Cl2F3N3O3S/c1-41(29(43)18-39-28(42)17-12-20-10-13-22(14-11-20)33(36,37)38)25-16-15-24(34)23(30(25)35)19-44-26-8-5-9-27-31(26)40-32(45-27)21-6-3-2-4-7-21/h2-17H,18-19H2,1H3,(H,39,42)
• InChIKey: PVQBDPXMNPEHLV-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.54
LogP ≤ 5	8.66
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 N-[2-[2,4-dichloro-N-methyl-3-[(2-phenyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of N-[2-[2,4-dichloro-N-methyl-3-[(2-phenyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 57294249) is N-[2-[2,4-dichloro-N-methyl-3-[(2-phenyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2,4-dichloro-N-methyl-3-[(2-phenyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2,4-dichloro-N-methyl-3-[(2-phenyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is CN(C(=O)CNC(=O)C=Cc1ccc(C(F)(F)F)cc1)c1ccc(Cl)c(COc2cccc3sc(-c4ccccc4)nc23)c1Cl.

What is the InChIKey of N-[2-[2,4-dichloro-N-methyl-3-[(2-phenyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is PVQBDPXMNPEHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24Cl2F3N3O3S/c1-41(29(43)18-39-28(42)17-12-20-10-13-22(14-11-20)33(36,37)38)25-16-15-24(34)23(30(25)35)19-44-26-8-5-9-27-31(26)40-32(45-27)21-6-3-2-4-7-21/h2-17H,18-19H2,1H3,(H,39,42).

What are the key properties of N-[2-[2,4-dichloro-N-methyl-3-[(2-phenyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

N-[2-[2,4-dichloro-N-methyl-3-[(2-phenyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 670.54 g/mol, XLogP of 8.66, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2,4-dichloro-N-methyl-3-[(2-phenyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 57294249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).