2-amino-N-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-N-pentyl-N'-[(Z)-1-[3-(trifluoromethyl)phenyl]but-1-enyl]propanimidamide

C28H34F3N5S — CID 137401071

IUPAC2-amino-N-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-N-pentyl-N'-[(Z)-1-[3-(trifluoromethyl)phenyl]but-1-enyl]propanimidamide
SMILESC=C(Nc1nc2ccccc2s1)N(CCCCC)/C(=N/C(=C\CC)c1cccc(C(F)(F)F)c1)C(C)N
InChIInChI=1S/C28H34F3N5S/c1-5-7-10-17-36(20(4)33-27-35-24-15-8-9-16-25(24)37-27)26(19(3)32)34-23(12-6-2)21-13-11-14-22(18-21)28(29,30)31/h8-9,11-16,18-19H,4-7,10,17,32H2,1-3H3,(H,33,35)/b23-12-,34-26+
InChIKeyBWLRGXFZZQOEIH-YLEXWRJESA-N
MW529.68 g/mol
LogP7.89
Rot. Bonds11

About 2-amino-N-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-N-pentyl-N'-[(Z)-1-[3-(trifluoromethyl)phenyl]but-1-enyl]propanimidamide

2-amino-N-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-N-pentyl-N'-[(Z)-1-[3-(trifluoromethyl)phenyl]but-1-enyl]propanimidamide (PubChem CID 137401071) has the molecular formula C28H34F3N5S and a molecular weight of 529.68 g/mol. Its IUPAC name is 2-amino-N-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-N-pentyl-N'-[(Z)-1-[3-(trifluoromethyl)phenyl]but-1-enyl]propanimidamide.

Molecular Properties

Compound Name2-amino-N-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-N-pentyl-N'-[(Z)-1-[3-(trifluoromethyl)phenyl]but-1-enyl]propanimidamide
PubChem CID137401071
Molecular FormulaC28H34F3N5S
Molecular Weight529.68 g/mol
Exact Mass529.25
IUPAC Name2-amino-N-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-N-pentyl-N'-[(Z)-1-[3-(trifluoromethyl)phenyl]but-1-enyl]propanimidamide
SMILESC=C(Nc1nc2ccccc2s1)N(CCCCC)/C(=N/C(=C\CC)c1cccc(C(F)(F)F)c1)C(C)N
InChIInChI=1S/C28H34F3N5S/c1-5-7-10-17-36(20(4)33-27-35-24-15-8-9-16-25(24)37-27)26(19(3)32)34-23(12-6-2)21-13-11-14-22(18-21)28(29,30)31/h8-9,11-16,18-19H,4-7,10,17,32H2,1-3H3,(H,33,35)/b23-12-,34-26+
InChIKeyBWLRGXFZZQOEIH-YLEXWRJESA-N
XLogP7.89
TPSA66.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.68
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-N-pentyl-N'-[(Z)-1-[3-(trifluoromethyl)phenyl]but-1-enyl]propanimidamide?
The IUPAC name of 2-amino-N-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-N-pentyl-N'-[(Z)-1-[3-(trifluoromethyl)phenyl]but-1-enyl]propanimidamide (CID 137401071) is 2-amino-N-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-N-pentyl-N'-[(Z)-1-[3-(trifluoromethyl)phenyl]but-1-enyl]propanimidamide.
What is the SMILES notation for 2-amino-N-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-N-pentyl-N'-[(Z)-1-[3-(trifluoromethyl)phenyl]but-1-enyl]propanimidamide?
The canonical SMILES for 2-amino-N-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-N-pentyl-N'-[(Z)-1-[3-(trifluoromethyl)phenyl]but-1-enyl]propanimidamide is C=C(Nc1nc2ccccc2s1)N(CCCCC)/C(=N/C(=C\CC)c1cccc(C(F)(F)F)c1)C(C)N.
What is the InChIKey of 2-amino-N-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-N-pentyl-N'-[(Z)-1-[3-(trifluoromethyl)phenyl]but-1-enyl]propanimidamide?
The InChIKey is BWLRGXFZZQOEIH-YLEXWRJESA-N. The full InChI is InChI=1S/C28H34F3N5S/c1-5-7-10-17-36(20(4)33-27-35-24-15-8-9-16-25(24)37-27)26(19(3)32)34-23(12-6-2)21-13-11-14-22(18-21)28(29,30)31/h8-9,11-16,18-19H,4-7,10,17,32H2,1-3H3,(H,33,35)/b23-12-,34-26+.
What are the key properties of 2-amino-N-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-N-pentyl-N'-[(Z)-1-[3-(trifluoromethyl)phenyl]but-1-enyl]propanimidamide?
2-amino-N-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-N-pentyl-N'-[(Z)-1-[3-(trifluoromethyl)phenyl]but-1-enyl]propanimidamide has a molecular weight of 529.68 g/mol, XLogP of 7.89, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-(1,3-benzothiazol-2-ylamino)ethenyl]-N-pentyl-N'-[(Z)-1-[3-(trifluoromethyl)phenyl]but-1-enyl]propanimidamide is sourced from PubChem (CID 137401071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).