N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide

C11H7F3N2OS — CID 154766225

IUPACN-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide
SMILESC=CC(=O)Nc1nc2c(C(F)(F)F)cccc2s1
InChIInChI=1S/C11H7F3N2OS/c1-2-8(17)15-10-16-9-6(11(12,13)14)4-3-5-7(9)18-10/h2-5H,1H2,(H,15,16,17)
InChIKeyQKHOVWQBADMQBL-UHFFFAOYSA-N
MW272.25 g/mol
LogP3.44
Rot. Bonds2

About N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide

N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide (PubChem CID 154766225) has the molecular formula C11H7F3N2OS and a molecular weight of 272.25 g/mol. Its IUPAC name is N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide
PubChem CID154766225
Molecular FormulaC11H7F3N2OS
Molecular Weight272.25 g/mol
Exact Mass272.02
IUPAC NameN-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide
SMILESC=CC(=O)Nc1nc2c(C(F)(F)F)cccc2s1
InChIInChI=1S/C11H7F3N2OS/c1-2-8(17)15-10-16-9-6(11(12,13)14)4-3-5-7(9)18-10/h2-5H,1H2,(H,15,16,17)
InChIKeyQKHOVWQBADMQBL-UHFFFAOYSA-N
XLogP3.44
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide
CID 121028814
N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CID 121028824
4-methoxy-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
CID 121028845
(E)-3-(3,4-dimethoxyphenyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide
CID 121028883
N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2,1,3-benzothiadiazole-5-carboxamide
CID 121028811
2-chloro-4-fluoro-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
CID 121028941
N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 71778697
2-(4-propan-2-ylsulfanylphenyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide
CID 121028805
4-phenyl-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxane-4-carboxamide
CID 121028810
2,2,2-trifluoro-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 34555190
5-oxo-1-phenyl-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide
CID 121028929
(E)-N-(4-methyl-1,3-benzothiazol-2-yl)but-2-enamide
CID 110459733

Frequently Asked Questions

What is the IUPAC name of N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide?
The IUPAC name of N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide (CID 154766225) is N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide.
What is the SMILES notation for N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide?
The canonical SMILES for N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide is C=CC(=O)Nc1nc2c(C(F)(F)F)cccc2s1.
What is the InChIKey of N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide?
The InChIKey is QKHOVWQBADMQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2OS/c1-2-8(17)15-10-16-9-6(11(12,13)14)4-3-5-7(9)18-10/h2-5H,1H2,(H,15,16,17).
What are the key properties of N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide?
N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide has a molecular weight of 272.25 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 154766225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).