2-[(2E,4E)-1-amino-3-ethenyl-1-oxo-5-(trifluoromethyl)octa-2,4,6-trien-2-yl]-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazole-7-carboxamide

C26H29F3N4O3S — CID 90733020

IUPAC2-[(2E,4E)-1-amino-3-ethenyl-1-oxo-5-(trifluoromethyl)octa-2,4,6-trien-2-yl]-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazole-7-carboxamide
SMILESC=CC(/C=C(\C=CC)C(F)(F)F)=C(/C(N)=O)c1nc2cccc(C(=O)NCCCN3CCOCC3)c2s1
InChIInChI=1S/C26H29F3N4O3S/c1-3-7-18(26(27,28)29)16-17(4-2)21(23(30)34)25-32-20-9-5-8-19(22(20)37-25)24(35)31-10-6-11-33-12-14-36-15-13-33/h3-5,7-9,16H,2,6,10-15H2,1H3,(H2,30,34)(H,31,35)/b7-3?,18-16+,21-17+
InChIKeyVFOJXYBOIGBTDY-SGYLPDPNSA-N
MW534.60 g/mol
LogP4.24
Rot. Bonds10

About 2-[(2E,4E)-1-amino-3-ethenyl-1-oxo-5-(trifluoromethyl)octa-2,4,6-trien-2-yl]-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazole-7-carboxamide

2-[(2E,4E)-1-amino-3-ethenyl-1-oxo-5-(trifluoromethyl)octa-2,4,6-trien-2-yl]-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazole-7-carboxamide (PubChem CID 90733020) has the molecular formula C26H29F3N4O3S and a molecular weight of 534.60 g/mol. Its IUPAC name is 2-[(2E,4E)-1-amino-3-ethenyl-1-oxo-5-(trifluoromethyl)octa-2,4,6-trien-2-yl]-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazole-7-carboxamide.

Molecular Properties

Compound Name2-[(2E,4E)-1-amino-3-ethenyl-1-oxo-5-(trifluoromethyl)octa-2,4,6-trien-2-yl]-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazole-7-carboxamide
PubChem CID90733020
Molecular FormulaC26H29F3N4O3S
Molecular Weight534.60 g/mol
Exact Mass534.19
IUPAC Name2-[(2E,4E)-1-amino-3-ethenyl-1-oxo-5-(trifluoromethyl)octa-2,4,6-trien-2-yl]-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazole-7-carboxamide
SMILESC=CC(/C=C(\C=CC)C(F)(F)F)=C(/C(N)=O)c1nc2cccc(C(=O)NCCCN3CCOCC3)c2s1
InChIInChI=1S/C26H29F3N4O3S/c1-3-7-18(26(27,28)29)16-17(4-2)21(23(30)34)25-32-20-9-5-8-19(22(20)37-25)24(35)31-10-6-11-33-12-14-36-15-13-33/h3-5,7-9,16H,2,6,10-15H2,1H3,(H2,30,34)(H,31,35)/b7-3?,18-16+,21-17+
InChIKeyVFOJXYBOIGBTDY-SGYLPDPNSA-N
XLogP4.24
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.60
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4E)-1-amino-3-ethenyl-1-oxo-5-(trifluoromethyl)octa-2,4,6-trien-2-yl]-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazole-7-carboxamide?
The IUPAC name of 2-[(2E,4E)-1-amino-3-ethenyl-1-oxo-5-(trifluoromethyl)octa-2,4,6-trien-2-yl]-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazole-7-carboxamide (CID 90733020) is 2-[(2E,4E)-1-amino-3-ethenyl-1-oxo-5-(trifluoromethyl)octa-2,4,6-trien-2-yl]-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazole-7-carboxamide.
What is the SMILES notation for 2-[(2E,4E)-1-amino-3-ethenyl-1-oxo-5-(trifluoromethyl)octa-2,4,6-trien-2-yl]-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazole-7-carboxamide?
The canonical SMILES for 2-[(2E,4E)-1-amino-3-ethenyl-1-oxo-5-(trifluoromethyl)octa-2,4,6-trien-2-yl]-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazole-7-carboxamide is C=CC(/C=C(\C=CC)C(F)(F)F)=C(/C(N)=O)c1nc2cccc(C(=O)NCCCN3CCOCC3)c2s1.
What is the InChIKey of 2-[(2E,4E)-1-amino-3-ethenyl-1-oxo-5-(trifluoromethyl)octa-2,4,6-trien-2-yl]-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazole-7-carboxamide?
The InChIKey is VFOJXYBOIGBTDY-SGYLPDPNSA-N. The full InChI is InChI=1S/C26H29F3N4O3S/c1-3-7-18(26(27,28)29)16-17(4-2)21(23(30)34)25-32-20-9-5-8-19(22(20)37-25)24(35)31-10-6-11-33-12-14-36-15-13-33/h3-5,7-9,16H,2,6,10-15H2,1H3,(H2,30,34)(H,31,35)/b7-3?,18-16+,21-17+.
What are the key properties of 2-[(2E,4E)-1-amino-3-ethenyl-1-oxo-5-(trifluoromethyl)octa-2,4,6-trien-2-yl]-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazole-7-carboxamide?
2-[(2E,4E)-1-amino-3-ethenyl-1-oxo-5-(trifluoromethyl)octa-2,4,6-trien-2-yl]-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazole-7-carboxamide has a molecular weight of 534.60 g/mol, XLogP of 4.24, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4E)-1-amino-3-ethenyl-1-oxo-5-(trifluoromethyl)octa-2,4,6-trien-2-yl]-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 90733020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).