(E)-3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide

C21H20ClF2N3OS — CID 41348722

About (E)-3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide

(E)-3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide (PubChem CID 41348722) has the molecular formula C21H20ClF2N3OS and a molecular weight of 435.93 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide
• PubChem CID: 41348722
• Molecular Formula: C21H20ClF2N3OS
• Molecular Weight: 435.93 g/mol
• Exact Mass: 435.10
• IUPAC Name: (E)-3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide
• SMILES: CN(C)CCCN(C(=O)/C=C/c1ccccc1Cl)c1nc2c(F)cc(F)cc2s1
• InChI: InChI=1S/C21H20ClF2N3OS/c1-26(2)10-5-11-27(19(28)9-8-14-6-3-4-7-16(14)22)21-25-20-17(24)12-15(23)13-18(20)29-21/h3-4,6-9,12-13H,5,10-11H2,1-2H3/b9-8+
• InChIKey: FKSOIWMKKUBWGB-CMDGGOBGSA-N
• XLogP: 5.23
• TPSA: 36.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.93
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide?

The IUPAC name of (E)-3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide (CID 41348722) is (E)-3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide?

The canonical SMILES for (E)-3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide is CN(C)CCCN(C(=O)/C=C/c1ccccc1Cl)c1nc2c(F)cc(F)cc2s1.

What is the InChIKey of (E)-3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide?

The InChIKey is FKSOIWMKKUBWGB-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H20ClF2N3OS/c1-26(2)10-5-11-27(19(28)9-8-14-6-3-4-7-16(14)22)21-25-20-17(24)12-15(23)13-18(20)29-21/h3-4,6-9,12-13H,5,10-11H2,1-2H3/b9-8+.

What are the key properties of (E)-3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide?

(E)-3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide has a molecular weight of 435.93 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide is sourced from PubChem (CID 41348722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).