3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-[[methyl-[2-methylidene-5-(trifluoromethyl)hepta-3,5-dienyl]amino]methyl]benzamide

C26H23ClF5N3O2S — CID 123523671

About 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-[[methyl-[2-methylidene-5-(trifluoromethyl)hepta-3,5-dienyl]amino]methyl]benzamide

3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-[[methyl-[2-methylidene-5-(trifluoromethyl)hepta-3,5-dienyl]amino]methyl]benzamide (PubChem CID 123523671) has the molecular formula C26H23ClF5N3O2S and a molecular weight of 572.00 g/mol. Its IUPAC name is 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-[[methyl-[2-methylidene-5-(trifluoromethyl)hepta-3,5-dienyl]amino]methyl]benzamide.

Molecular Properties

• Compound Name: 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-[[methyl-[2-methylidene-5-(trifluoromethyl)hepta-3,5-dienyl]amino]methyl]benzamide
• PubChem CID: 123523671
• Molecular Formula: C26H23ClF5N3O2S
• Molecular Weight: 572.00 g/mol
• Exact Mass: 571.11
• IUPAC Name: 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-[[methyl-[2-methylidene-5-(trifluoromethyl)hepta-3,5-dienyl]amino]methyl]benzamide
• SMILES: C=C(C=CC(=CC)C(F)(F)F)CN(C)CNC(=O)c1c(F)ccc(OCc2nc3cc(Cl)ccc3s2)c1F
• InChI: InChI=1S/C26H23ClF5N3O2S/c1-4-16(26(30,31)32)6-5-15(2)12-35(3)14-33-25(36)23-18(28)8-9-20(24(23)29)37-13-22-34-19-11-17(27)7-10-21(19)38-22/h4-11H,2,12-14H2,1,3H3,(H,33,36)
• InChIKey: MABJZLIXZMUUSE-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.00
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-[[methyl-[2-methylidene-5-(trifluoromethyl)hepta-3,5-dienyl]amino]methyl]benzamide?

The IUPAC name of 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-[[methyl-[2-methylidene-5-(trifluoromethyl)hepta-3,5-dienyl]amino]methyl]benzamide (CID 123523671) is 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-[[methyl-[2-methylidene-5-(trifluoromethyl)hepta-3,5-dienyl]amino]methyl]benzamide.

What is the SMILES notation for 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-[[methyl-[2-methylidene-5-(trifluoromethyl)hepta-3,5-dienyl]amino]methyl]benzamide?

The canonical SMILES for 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-[[methyl-[2-methylidene-5-(trifluoromethyl)hepta-3,5-dienyl]amino]methyl]benzamide is C=C(C=CC(=CC)C(F)(F)F)CN(C)CNC(=O)c1c(F)ccc(OCc2nc3cc(Cl)ccc3s2)c1F.

What is the InChIKey of 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-[[methyl-[2-methylidene-5-(trifluoromethyl)hepta-3,5-dienyl]amino]methyl]benzamide?

The InChIKey is MABJZLIXZMUUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF5N3O2S/c1-4-16(26(30,31)32)6-5-15(2)12-35(3)14-33-25(36)23-18(28)8-9-20(24(23)29)37-13-22-34-19-11-17(27)7-10-21(19)38-22/h4-11H,2,12-14H2,1,3H3,(H,33,36).

What are the key properties of 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-[[methyl-[2-methylidene-5-(trifluoromethyl)hepta-3,5-dienyl]amino]methyl]benzamide?

3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-[[methyl-[2-methylidene-5-(trifluoromethyl)hepta-3,5-dienyl]amino]methyl]benzamide has a molecular weight of 572.00 g/mol, XLogP of 7.05, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-[[methyl-[2-methylidene-5-(trifluoromethyl)hepta-3,5-dienyl]amino]methyl]benzamide is sourced from PubChem (CID 123523671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).