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

C18H15FN2OS — CID 18198552

IUPAC(E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)NCCc1nc2ccccc2s1
InChIInChI=1S/C18H15FN2OS/c19-14-8-5-13(6-9-14)7-10-17(22)20-12-11-18-21-15-3-1-2-4-16(15)23-18/h1-10H,11-12H2,(H,20,22)/b10-7+
InChIKeyJZGZTXMLGPLNOO-JXMROGBWSA-N
MW326.40 g/mol
LogP3.81
Rot. Bonds5

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

(E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 18198552) has the molecular formula C18H15FN2OS and a molecular weight of 326.40 g/mol. Its IUPAC name is (E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)prop-2-enamide
PubChem CID18198552
Molecular FormulaC18H15FN2OS
Molecular Weight326.40 g/mol
Exact Mass326.09
IUPAC Name(E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)NCCc1nc2ccccc2s1
InChIInChI=1S/C18H15FN2OS/c19-14-8-5-13(6-9-14)7-10-17(22)20-12-11-18-21-15-3-1-2-4-16(15)23-18/h1-10H,11-12H2,(H,20,22)/b10-7+
InChIKeyJZGZTXMLGPLNOO-JXMROGBWSA-N
XLogP3.81
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.81
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

(E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 9292883
(2E,4E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]hexa-2,4-dienamide
CID 51296692
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 75620261
(E)-N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(4-imidazol-1-ylphenyl)prop-2-enamide
CID 166195199
(E)-1-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one
CID 5341830
(E)-3-(1,3-benzothiazol-2-yl)-N-[2-(2,6-difluorophenyl)ethyl]prop-2-enamide
CID 55807586
(E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide
CID 86907335
(E)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 6139011
3-(1,3-benzothiazol-2-yl)-N-(2-phenylethyl)prop-2-enamide
CID 78573930
5-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]pentanamide
CID 9270471
N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 46789652
3-(4-fluorophenyl)-N-[8-[3-(4-fluorophenyl)prop-2-enoylamino]octyl]prop-2-enamide
CID 5142775

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)prop-2-enamide (CID 18198552) is (E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)prop-2-enamide is O=C(/C=C/c1ccc(F)cc1)NCCc1nc2ccccc2s1.
What is the InChIKey of (E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is JZGZTXMLGPLNOO-JXMROGBWSA-N. The full InChI is InChI=1S/C18H15FN2OS/c19-14-8-5-13(6-9-14)7-10-17(22)20-12-11-18-21-15-3-1-2-4-16(15)23-18/h1-10H,11-12H2,(H,20,22)/b10-7+.
What are the key properties of (E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)prop-2-enamide?
(E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 326.40 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 18198552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).