(E)-3-(1,3-benzothiazol-2-yl)-N-[2-(2,6-difluorophenyl)ethyl]prop-2-enamide

C18H14F2N2OS — CID 55807586

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-N-[2-(2,6-difluorophenyl)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1nc2ccccc2s1)NCCc1c(F)cccc1F
InChIInChI=1S/C18H14F2N2OS/c19-13-4-3-5-14(20)12(13)10-11-21-17(23)8-9-18-22-15-6-1-2-7-16(15)24-18/h1-9H,10-11H2,(H,21,23)/b9-8+
InChIKeyYVHJHVHMMNZKNJ-CMDGGOBGSA-N
MW344.39 g/mol
LogP3.95
Rot. Bonds5

About (E)-3-(1,3-benzothiazol-2-yl)-N-[2-(2,6-difluorophenyl)ethyl]prop-2-enamide

(E)-3-(1,3-benzothiazol-2-yl)-N-[2-(2,6-difluorophenyl)ethyl]prop-2-enamide (PubChem CID 55807586) has the molecular formula C18H14F2N2OS and a molecular weight of 344.39 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-N-[2-(2,6-difluorophenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-N-[2-(2,6-difluorophenyl)ethyl]prop-2-enamide
PubChem CID55807586
Molecular FormulaC18H14F2N2OS
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-N-[2-(2,6-difluorophenyl)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1nc2ccccc2s1)NCCc1c(F)cccc1F
InChIInChI=1S/C18H14F2N2OS/c19-13-4-3-5-14(20)12(13)10-11-21-17(23)8-9-18-22-15-6-1-2-7-16(15)24-18/h1-9H,10-11H2,(H,21,23)/b9-8+
InChIKeyYVHJHVHMMNZKNJ-CMDGGOBGSA-N
XLogP3.95
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzothiazol-2-yl)-N-(2-phenylethyl)prop-2-enamide
CID 78573930
3-(1,3-benzothiazol-2-yl)-N-(3-methylbutyl)prop-2-enamide
CID 4805937
(E)-3-(1,3-benzothiazol-2-yl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]prop-2-enamide
CID 137242264
3-(1,3-benzothiazol-2-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]prop-2-enamide
CID 7044085
3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]prop-2-enamide
CID 76859799
(E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)prop-2-enamide
CID 18198552
N-[3-(azepan-1-yl)propyl]-3-(1,3-benzothiazol-2-yl)prop-2-enamide
CID 76858411
3-(1,3-benzothiazol-2-yl)-N-(2-phenylpropyl)prop-2-enamide
CID 76858744
3-(1,3-benzothiazol-2-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]prop-2-enamide
CID 171139541
(E)-3-(1,3-benzothiazol-2-yl)-N-(4-imidazol-1-ylbutyl)prop-2-enamide
CID 56789537
(E)-3-(1,3-benzothiazol-2-yl)-N-(2-tert-butylphenyl)prop-2-enamide
CID 7920135
(E)-3-(1,3-benzothiazol-2-yl)-N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]prop-2-enamide
CID 95775249

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-[2-(2,6-difluorophenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-[2-(2,6-difluorophenyl)ethyl]prop-2-enamide (CID 55807586) is (E)-3-(1,3-benzothiazol-2-yl)-N-[2-(2,6-difluorophenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-N-[2-(2,6-difluorophenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-N-[2-(2,6-difluorophenyl)ethyl]prop-2-enamide is O=C(/C=C/c1nc2ccccc2s1)NCCc1c(F)cccc1F.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-N-[2-(2,6-difluorophenyl)ethyl]prop-2-enamide?
The InChIKey is YVHJHVHMMNZKNJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H14F2N2OS/c19-13-4-3-5-14(20)12(13)10-11-21-17(23)8-9-18-22-15-6-1-2-7-16(15)24-18/h1-9H,10-11H2,(H,21,23)/b9-8+.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-N-[2-(2,6-difluorophenyl)ethyl]prop-2-enamide?
(E)-3-(1,3-benzothiazol-2-yl)-N-[2-(2,6-difluorophenyl)ethyl]prop-2-enamide has a molecular weight of 344.39 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzothiazol-2-yl)-N-[2-(2,6-difluorophenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 55807586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).