(E)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)-N-methylprop-2-enamide

C19H17FN2OS — CID 8820349

IUPAC(E)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)-N-methylprop-2-enamide
SMILESC[C@H](c1nc2ccccc2s1)N(C)C(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C19H17FN2OS/c1-13(19-21-16-5-3-4-6-17(16)24-19)22(2)18(23)12-9-14-7-10-15(20)11-8-14/h3-13H,1-2H3/b12-9+/t13-/m1/s1
InChIKeyGWEBMZOMWUNQHZ-CNELAYHGSA-N
MW340.42 g/mol
LogP4.67
Rot. Bonds4

About (E)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)-N-methylprop-2-enamide

(E)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)-N-methylprop-2-enamide (PubChem CID 8820349) has the molecular formula C19H17FN2OS and a molecular weight of 340.42 g/mol. Its IUPAC name is (E)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)-N-methylprop-2-enamide
PubChem CID8820349
Molecular FormulaC19H17FN2OS
Molecular Weight340.42 g/mol
Exact Mass340.10
IUPAC Name(E)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)-N-methylprop-2-enamide
SMILESC[C@H](c1nc2ccccc2s1)N(C)C(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C19H17FN2OS/c1-13(19-21-16-5-3-4-6-17(16)24-19)22(2)18(23)12-9-14-7-10-15(20)11-8-14/h3-13H,1-2H3/b12-9+/t13-/m1/s1
InChIKeyGWEBMZOMWUNQHZ-CNELAYHGSA-N
XLogP4.67
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.67
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-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-chlorophenyl)-N-methylprop-2-enamide
CID 8820333
(E)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2-chloro-6-fluorophenyl)-N-methylprop-2-enamide
CID 9469368
(Z)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-quinoxalin-2-ylprop-2-enamide
CID 98662400
(E)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methylprop-2-enamide
CID 40844535
(E)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 9406199
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide
CID 9469011
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide
CID 9469014
[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] (E)-3-(4-cyanophenyl)prop-2-enoate
CID 8602157
(E)-1-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one
CID 5341830
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]amino]-N-methylacetamide
CID 9133988
[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] (2R)-2-(4-fluorophenoxy)propanoate
CID 8637037
(Z)-2-acetamido-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylprop-2-enamide
CID 9406557

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)-N-methylprop-2-enamide?
The IUPAC name of (E)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)-N-methylprop-2-enamide (CID 8820349) is (E)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)-N-methylprop-2-enamide is C[C@H](c1nc2ccccc2s1)N(C)C(=O)/C=C/c1ccc(F)cc1.
What is the InChIKey of (E)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)-N-methylprop-2-enamide?
The InChIKey is GWEBMZOMWUNQHZ-CNELAYHGSA-N. The full InChI is InChI=1S/C19H17FN2OS/c1-13(19-21-16-5-3-4-6-17(16)24-19)22(2)18(23)12-9-14-7-10-15(20)11-8-14/h3-13H,1-2H3/b12-9+/t13-/m1/s1.
What are the key properties of (E)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)-N-methylprop-2-enamide?
(E)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)-N-methylprop-2-enamide has a molecular weight of 340.42 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)-N-methylprop-2-enamide is sourced from PubChem (CID 8820349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).