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

C24H17F3N2OS — CID 121047399

IUPAC(E)-N-benzyl-3-phenyl-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1)N(Cc1ccccc1)c1nc2c(C(F)(F)F)cccc2s1
InChIInChI=1S/C24H17F3N2OS/c25-24(26,27)19-12-7-13-20-22(19)28-23(31-20)29(16-18-10-5-2-6-11-18)21(30)15-14-17-8-3-1-4-9-17/h1-15H,16H2/b15-14+
InChIKeyGOSLVGIGDGDFEH-CCEZHUSRSA-N
MW438.47 g/mol
LogP6.56
Rot. Bonds5

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

(E)-N-benzyl-3-phenyl-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide (PubChem CID 121047399) has the molecular formula C24H17F3N2OS and a molecular weight of 438.47 g/mol. Its IUPAC name is (E)-N-benzyl-3-phenyl-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-3-phenyl-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide
PubChem CID121047399
Molecular FormulaC24H17F3N2OS
Molecular Weight438.47 g/mol
Exact Mass438.10
IUPAC Name(E)-N-benzyl-3-phenyl-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1)N(Cc1ccccc1)c1nc2c(C(F)(F)F)cccc2s1
InChIInChI=1S/C24H17F3N2OS/c25-24(26,27)19-12-7-13-20-22(19)28-23(31-20)29(16-18-10-5-2-6-11-18)21(30)15-14-17-8-3-1-4-9-17/h1-15H,16H2/b15-14+
InChIKeyGOSLVGIGDGDFEH-CCEZHUSRSA-N
XLogP6.56
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.47
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-benzyl-3-(3,4-dimethoxyphenyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide
CID 121047400
(E)-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 18572544
(E)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-phenylprop-2-enamide
CID 7510477
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 78494437
N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 74769042
2-[(4-chloro-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]ethyl-dimethylazanium
CID 7510476
(E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 40699752
N-(furan-2-ylmethyl)-2-(4-phenylphenyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide
CID 121055053
2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]ethyl-dimethylazanium
CID 7511106
(E)-3-(3,4-dimethoxyphenyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 43967084
N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 41109949
(E)-N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 41110090

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-3-phenyl-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-benzyl-3-phenyl-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide (CID 121047399) is (E)-N-benzyl-3-phenyl-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-3-phenyl-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-3-phenyl-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide is O=C(/C=C/c1ccccc1)N(Cc1ccccc1)c1nc2c(C(F)(F)F)cccc2s1.
What is the InChIKey of (E)-N-benzyl-3-phenyl-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide?
The InChIKey is GOSLVGIGDGDFEH-CCEZHUSRSA-N. The full InChI is InChI=1S/C24H17F3N2OS/c25-24(26,27)19-12-7-13-20-22(19)28-23(31-20)29(16-18-10-5-2-6-11-18)21(30)15-14-17-8-3-1-4-9-17/h1-15H,16H2/b15-14+.
What are the key properties of (E)-N-benzyl-3-phenyl-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide?
(E)-N-benzyl-3-phenyl-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide has a molecular weight of 438.47 g/mol, XLogP of 6.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-3-phenyl-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 121047399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).