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

C26H21F3N2O3S — CID 121047400

IUPAC(E)-N-benzyl-3-(3,4-dimethoxyphenyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N(Cc2ccccc2)c2nc3c(C(F)(F)F)cccc3s2)cc1OC
InChIInChI=1S/C26H21F3N2O3S/c1-33-20-13-11-17(15-21(20)34-2)12-14-23(32)31(16-18-7-4-3-5-8-18)25-30-24-19(26(27,28)29)9-6-10-22(24)35-25/h3-15H,16H2,1-2H3/b14-12+
InChIKeyXOXNAMLQIRKEPT-WYMLVPIESA-N
MW498.53 g/mol
LogP6.58
Rot. Bonds7

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

(E)-N-benzyl-3-(3,4-dimethoxyphenyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide (PubChem CID 121047400) has the molecular formula C26H21F3N2O3S and a molecular weight of 498.53 g/mol. Its IUPAC name is (E)-N-benzyl-3-(3,4-dimethoxyphenyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-3-(3,4-dimethoxyphenyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide
PubChem CID121047400
Molecular FormulaC26H21F3N2O3S
Molecular Weight498.53 g/mol
Exact Mass498.12
IUPAC Name(E)-N-benzyl-3-(3,4-dimethoxyphenyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N(Cc2ccccc2)c2nc3c(C(F)(F)F)cccc3s2)cc1OC
InChIInChI=1S/C26H21F3N2O3S/c1-33-20-13-11-17(15-21(20)34-2)12-14-23(32)31(16-18-7-4-3-5-8-18)25-30-24-19(26(27,28)29)9-6-10-22(24)35-25/h3-15H,16H2,1-2H3/b14-12+
InChIKeyXOXNAMLQIRKEPT-WYMLVPIESA-N
XLogP6.58
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.53
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-benzyl-3-phenyl-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide
CID 121047399
(E)-3-(3,4-dimethoxyphenyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 43967084
(E)-3-(3,4-dimethoxyphenyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 43986621
(E)-3-(3,4-dimethoxyphenyl)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 43964771
(E)-3-(3,4-dimethoxyphenyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide
CID 121028883
(E)-N-benzyl-3-(3,4-dimethoxyphenyl)-N-ethylprop-2-enamide
CID 6057475
(E)-N-benzyl-3-(2-chlorophenyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)prop-2-enamide
CID 41115408
(E)-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)-N-[3-(dimethylamino)propyl]prop-2-enamide
CID 43964779
(E)-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 18572544
(Z)-3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]prop-2-enamide
CID 90602498
N-benzyl-2-(4-methoxy-3-methylphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 16848554
N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)acetamide
CID 16848558

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-3-(3,4-dimethoxyphenyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-benzyl-3-(3,4-dimethoxyphenyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide (CID 121047400) is (E)-N-benzyl-3-(3,4-dimethoxyphenyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-3-(3,4-dimethoxyphenyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-3-(3,4-dimethoxyphenyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide is COc1ccc(/C=C/C(=O)N(Cc2ccccc2)c2nc3c(C(F)(F)F)cccc3s2)cc1OC.
What is the InChIKey of (E)-N-benzyl-3-(3,4-dimethoxyphenyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide?
The InChIKey is XOXNAMLQIRKEPT-WYMLVPIESA-N. The full InChI is InChI=1S/C26H21F3N2O3S/c1-33-20-13-11-17(15-21(20)34-2)12-14-23(32)31(16-18-7-4-3-5-8-18)25-30-24-19(26(27,28)29)9-6-10-22(24)35-25/h3-15H,16H2,1-2H3/b14-12+.
What are the key properties of (E)-N-benzyl-3-(3,4-dimethoxyphenyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide?
(E)-N-benzyl-3-(3,4-dimethoxyphenyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide has a molecular weight of 498.53 g/mol, XLogP of 6.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-3-(3,4-dimethoxyphenyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 121047400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).