(E)-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide

C22H16FN3OS — CID 18572544

IUPAC(E)-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1)N(Cc1cccnc1)c1nc2c(F)cccc2s1
InChIInChI=1S/C22H16FN3OS/c23-18-9-4-10-19-21(18)25-22(28-19)26(15-17-8-5-13-24-14-17)20(27)12-11-16-6-2-1-3-7-16/h1-14H,15H2/b12-11+
InChIKeyKPFMCOXJGPGTEK-VAWYXSNFSA-N
MW389.46 g/mol
LogP5.08
Rot. Bonds5

About (E)-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide

(E)-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide (PubChem CID 18572544) has the molecular formula C22H16FN3OS and a molecular weight of 389.46 g/mol. Its IUPAC name is (E)-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide
PubChem CID18572544
Molecular FormulaC22H16FN3OS
Molecular Weight389.46 g/mol
Exact Mass389.10
IUPAC Name(E)-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1)N(Cc1cccnc1)c1nc2c(F)cccc2s1
InChIInChI=1S/C22H16FN3OS/c23-18-9-4-10-19-21(18)25-22(28-19)26(15-17-8-5-13-24-14-17)20(27)12-11-16-6-2-1-3-7-16/h1-14H,15H2/b12-11+
InChIKeyKPFMCOXJGPGTEK-VAWYXSNFSA-N
XLogP5.08
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.46
LogP ≤ 55.08
H-Bond Donors ≤ 50
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-(2-chlorophenyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 40983508
(E)-3-(3,4-dimethoxyphenyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 43967084
(E)-N-benzyl-3-phenyl-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide
CID 121047399
N-(4-fluoro-1,3-benzothiazol-2-yl)-2-naphthalen-1-yl-N-(pyridin-3-ylmethyl)acetamide
CID 16821548
(E)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 18572562
N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)pyrazine-2-carboxamide
CID 43967535
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 78494437
N-(4-fluoro-1,3-benzothiazol-2-yl)-3,5-dimethyl-N-(pyridin-3-ylmethyl)benzamide
CID 43966923
(E)-3-(2-chlorophenyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 16841767
N-(4-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(pyridin-3-ylmethyl)benzamide
CID 18572551
(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 16821540
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 71962719

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide (CID 18572544) is (E)-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide is O=C(/C=C/c1ccccc1)N(Cc1cccnc1)c1nc2c(F)cccc2s1.
What is the InChIKey of (E)-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide?
The InChIKey is KPFMCOXJGPGTEK-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H16FN3OS/c23-18-9-4-10-19-21(18)25-22(28-19)26(15-17-8-5-13-24-14-17)20(27)12-11-16-6-2-1-3-7-16/h1-14H,15H2/b12-11+.
What are the key properties of (E)-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide?
(E)-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide has a molecular weight of 389.46 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 18572544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).