(E)-N-(2-amino-1,3-benzothiazol-6-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;ethane

C19H18F3N3OS — CID 142253716

IUPAC(E)-N-(2-amino-1,3-benzothiazol-6-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;ethane
SMILESCC.Nc1nc2ccc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)cc2s1
InChIInChI=1S/C17H12F3N3OS.C2H6/c18-17(19,20)11-4-1-10(2-5-11)3-8-15(24)22-12-6-7-13-14(9-12)25-16(21)23-13;1-2/h1-9H,(H2,21,23)(H,22,24);1-2H3/b8-3+;
InChIKeyJCOHQHKGNHBCOM-DCDCITSCSA-N
MW393.43 g/mol
LogP5.58
Rot. Bonds3

About (E)-N-(2-amino-1,3-benzothiazol-6-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;ethane

(E)-N-(2-amino-1,3-benzothiazol-6-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;ethane (PubChem CID 142253716) has the molecular formula C19H18F3N3OS and a molecular weight of 393.43 g/mol. Its IUPAC name is (E)-N-(2-amino-1,3-benzothiazol-6-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;ethane.

Molecular Properties

Compound Name(E)-N-(2-amino-1,3-benzothiazol-6-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;ethane
PubChem CID142253716
Molecular FormulaC19H18F3N3OS
Molecular Weight393.43 g/mol
Exact Mass393.11
IUPAC Name(E)-N-(2-amino-1,3-benzothiazol-6-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;ethane
SMILESCC.Nc1nc2ccc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)cc2s1
InChIInChI=1S/C17H12F3N3OS.C2H6/c18-17(19,20)11-4-1-10(2-5-11)3-8-15(24)22-12-6-7-13-14(9-12)25-16(21)23-13;1-2/h1-9H,(H2,21,23)(H,22,24);1-2H3/b8-3+;
InChIKeyJCOHQHKGNHBCOM-DCDCITSCSA-N
XLogP5.58
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.43
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(4-amino-2-ethylquinolin-6-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 10150552
(E)-3-(4-aminophenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 84553251
(E)-N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 7914020
N-(2-amino-1,3-benzothiazol-6-yl)-4-tert-butylbenzamide
CID 50882062
(E)-N-(3-acetylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 2679050
3-(4-tert-butylphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]prop-2-enamide
CID 4522105
(E)-3-(4-chlorophenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 17071391
N-(3-acetamido-4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 103598616
2-methyl-N-[4-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]propanamide
CID 26679746
ethyl 4-amino-2-propyl-6-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]quinoline-3-carboxylate
CID 10195473
N-(2-amino-1,3-benzothiazol-6-yl)benzamide
CID 823541
N-(2-amino-1,3-benzothiazol-6-yl)-4-methylbenzamide
CID 19894896

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-amino-1,3-benzothiazol-6-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;ethane?
The IUPAC name of (E)-N-(2-amino-1,3-benzothiazol-6-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;ethane (CID 142253716) is (E)-N-(2-amino-1,3-benzothiazol-6-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;ethane.
What is the SMILES notation for (E)-N-(2-amino-1,3-benzothiazol-6-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;ethane?
The canonical SMILES for (E)-N-(2-amino-1,3-benzothiazol-6-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;ethane is CC.Nc1nc2ccc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)cc2s1.
What is the InChIKey of (E)-N-(2-amino-1,3-benzothiazol-6-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;ethane?
The InChIKey is JCOHQHKGNHBCOM-DCDCITSCSA-N. The full InChI is InChI=1S/C17H12F3N3OS.C2H6/c18-17(19,20)11-4-1-10(2-5-11)3-8-15(24)22-12-6-7-13-14(9-12)25-16(21)23-13;1-2/h1-9H,(H2,21,23)(H,22,24);1-2H3/b8-3+;.
What are the key properties of (E)-N-(2-amino-1,3-benzothiazol-6-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;ethane?
(E)-N-(2-amino-1,3-benzothiazol-6-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;ethane has a molecular weight of 393.43 g/mol, XLogP of 5.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-amino-1,3-benzothiazol-6-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;ethane is sourced from PubChem (CID 142253716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).