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

C22H15FN2OS — CID 6139011

IUPAC(E)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C22H15FN2OS/c23-17-10-5-15(6-11-17)7-14-21(26)24-18-12-8-16(9-13-18)22-25-19-3-1-2-4-20(19)27-22/h1-14H,(H,24,26)/b14-7+
InChIKeyRSOBQUHZVSXIBK-VGOFMYFVSA-N
MW374.44 g/mol
LogP5.75
Rot. Bonds4

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

(E)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 6139011) has the molecular formula C22H15FN2OS and a molecular weight of 374.44 g/mol. Its IUPAC name is (E)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
PubChem CID6139011
Molecular FormulaC22H15FN2OS
Molecular Weight374.44 g/mol
Exact Mass374.09
IUPAC Name(E)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C22H15FN2OS/c23-17-10-5-15(6-11-17)7-14-21(26)24-18-12-8-16(9-13-18)22-25-19-3-1-2-4-20(19)27-22/h1-14H,(H,24,26)/b14-7+
InChIKeyRSOBQUHZVSXIBK-VGOFMYFVSA-N
XLogP5.75
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.44
LogP ≤ 55.75
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

N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 71825386
N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(furan-2-yl)prop-2-enamide
CID 876030
(E)-N-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 108770202
(E)-N-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 155813112
2-[4-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzothiazole
CID 58995434
3-(4-tert-butylphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]prop-2-enamide
CID 4522105
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2,4-difluorobenzamide
CID 26173797
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-(4-chlorophenyl)prop-2-enamide
CID 2880521
(2R)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(4-fluorophenoxy)propanamide
CID 42278690
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 4619285
(E)-1-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one
CID 5341830
(E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)prop-2-enamide
CID 18198552

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide (CID 6139011) is (E)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide is O=C(/C=C/c1ccc(F)cc1)Nc1ccc(-c2nc3ccccc3s2)cc1.
What is the InChIKey of (E)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is RSOBQUHZVSXIBK-VGOFMYFVSA-N. The full InChI is InChI=1S/C22H15FN2OS/c23-17-10-5-15(6-11-17)7-14-21(26)24-18-12-8-16(9-13-18)22-25-19-3-1-2-4-20(19)27-22/h1-14H,(H,24,26)/b14-7+.
What are the key properties of (E)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide?
(E)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 374.44 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 6139011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).