(E)-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)prop-2-enamide

C17H13FN2OS — CID 53269402

IUPAC(E)-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)Nc2nc3c(F)cccc3s2)cc1
InChIInChI=1S/C17H13FN2OS/c1-11-5-7-12(8-6-11)9-10-15(21)19-17-20-16-13(18)3-2-4-14(16)22-17/h2-10H,1H3,(H,19,20,21)/b10-9+
InChIKeyAFHJYIROZFPCIJ-MDZDMXLPSA-N
MW312.37 g/mol
LogP4.40
Rot. Bonds3

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

(E)-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)prop-2-enamide (PubChem CID 53269402) has the molecular formula C17H13FN2OS and a molecular weight of 312.37 g/mol. Its IUPAC name is (E)-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)prop-2-enamide
PubChem CID53269402
Molecular FormulaC17H13FN2OS
Molecular Weight312.37 g/mol
Exact Mass312.07
IUPAC Name(E)-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)Nc2nc3c(F)cccc3s2)cc1
InChIInChI=1S/C17H13FN2OS/c1-11-5-7-12(8-6-11)9-10-15(21)19-17-20-16-13(18)3-2-4-14(16)22-17/h2-10H,1H3,(H,19,20,21)/b10-9+
InChIKeyAFHJYIROZFPCIJ-MDZDMXLPSA-N
XLogP4.40
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 54.40
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)-3-(3,4-dimethoxyphenyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 43989017
(E)-3-(4-ethoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 19212170
1-(3,5-dimethylphenyl)-3-(4-fluoro-1,3-benzothiazol-2-yl)urea
CID 121080751
N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
CID 7254619
(E)-3-(5-bromo-2-ethoxyphenyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 53269312
(E)-N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 7202879
(E)-N-(4-methyl-1,3-benzothiazol-2-yl)but-2-enamide
CID 110459733
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)prop-2-enamide
CID 3560638
(E)-3-(3,4-dimethoxyphenyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide
CID 121028883
N-(4-fluoro-1,3-benzothiazol-2-yl)butanamide
CID 7193256
(E)-3-(4-fluorophenyl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide
CID 7958407
(E)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 730245

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)prop-2-enamide (CID 53269402) is (E)-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)prop-2-enamide is Cc1ccc(/C=C/C(=O)Nc2nc3c(F)cccc3s2)cc1.
What is the InChIKey of (E)-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)prop-2-enamide?
The InChIKey is AFHJYIROZFPCIJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H13FN2OS/c1-11-5-7-12(8-6-11)9-10-15(21)19-17-20-16-13(18)3-2-4-14(16)22-17/h2-10H,1H3,(H,19,20,21)/b10-9+.
What are the key properties of (E)-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)prop-2-enamide?
(E)-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)prop-2-enamide has a molecular weight of 312.37 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 53269402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).