(E)-3-(1,3-benzothiazol-2-yl)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enamide

C21H18F3N3O2S — CID 55671490

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enamide
SMILESCCN(Cc1cccc(NC(=O)/C=C/c2nc3ccccc3s2)c1)C(=O)C(F)(F)F
InChIInChI=1S/C21H18F3N3O2S/c1-2-27(20(29)21(22,23)24)13-14-6-5-7-15(12-14)25-18(28)10-11-19-26-16-8-3-4-9-17(16)30-19/h3-12H,2,13H2,1H3,(H,25,28)/b11-10+
InChIKeyVGALSPNPPSRQAG-ZHACJKMWSA-N
MW433.46 g/mol
LogP4.86
Rot. Bonds6

About (E)-3-(1,3-benzothiazol-2-yl)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enamide

(E)-3-(1,3-benzothiazol-2-yl)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enamide (PubChem CID 55671490) has the molecular formula C21H18F3N3O2S and a molecular weight of 433.46 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enamide
PubChem CID55671490
Molecular FormulaC21H18F3N3O2S
Molecular Weight433.46 g/mol
Exact Mass433.11
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enamide
SMILESCCN(Cc1cccc(NC(=O)/C=C/c2nc3ccccc3s2)c1)C(=O)C(F)(F)F
InChIInChI=1S/C21H18F3N3O2S/c1-2-27(20(29)21(22,23)24)13-14-6-5-7-15(12-14)25-18(28)10-11-19-26-16-8-3-4-9-17(16)30-19/h3-12H,2,13H2,1H3,(H,25,28)/b11-10+
InChIKeyVGALSPNPPSRQAG-ZHACJKMWSA-N
XLogP4.86
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzothiazol-2-yl)-N-[3-(1,2,4-triazol-4-ylmethyl)phenyl]prop-2-enamide
CID 75375301
(E)-3-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)prop-2-enamide
CID 7733875
(E)-3-(1,3-benzothiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 7957144
(E)-3-(1,3-benzothiazol-2-yl)-N-[3-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]prop-2-enamide
CID 55888506
(E)-3-(1,3-benzothiazol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 7732271
(E)-3-(1,3-benzothiazol-2-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 7733790
4-[3-[2-(1,3-benzothiazol-2-yl)ethenyl]anilino]-4-oxobut-2-enoic acid
CID 67865819
(E)-3-(1,3-benzothiazol-2-yl)-N-quinolin-6-ylprop-2-enamide
CID 55784269
(E)-3-(1,3-benzothiazol-2-yl)-N-(1-methylpyrazol-3-yl)prop-2-enamide
CID 9247902
(E)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-3-(2-bromophenyl)prop-2-enamide
CID 34332374
(E)-3-(1,3-benzothiazol-2-yl)-N-(2-tert-butylphenyl)prop-2-enamide
CID 7920135
N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 51121198

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enamide (CID 55671490) is (E)-3-(1,3-benzothiazol-2-yl)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enamide is CCN(Cc1cccc(NC(=O)/C=C/c2nc3ccccc3s2)c1)C(=O)C(F)(F)F.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enamide?
The InChIKey is VGALSPNPPSRQAG-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H18F3N3O2S/c1-2-27(20(29)21(22,23)24)13-14-6-5-7-15(12-14)25-18(28)10-11-19-26-16-8-3-4-9-17(16)30-19/h3-12H,2,13H2,1H3,(H,25,28)/b11-10+.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enamide?
(E)-3-(1,3-benzothiazol-2-yl)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enamide has a molecular weight of 433.46 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzothiazol-2-yl)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 55671490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).