(E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(6-tert-butyl-1,3-benzothiazol-2-yl)prop-2-enamide

C28H26BrFN2O3S — CID 53269196

IUPAC(E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(6-tert-butyl-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2nc3ccc(C(C)(C)C)cc3s2)cc(Br)c1OCc1ccccc1F
InChIInChI=1S/C28H26BrFN2O3S/c1-28(2,3)19-10-11-22-24(15-19)36-27(31-22)32-25(33)12-9-17-13-20(29)26(23(14-17)34-4)35-16-18-7-5-6-8-21(18)30/h5-15H,16H2,1-4H3,(H,31,32,33)/b12-9+
InChIKeyJCIHYCXKQBBLBJ-FMIVXFBMSA-N
MW569.50 g/mol
LogP7.73
Rot. Bonds7

About (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(6-tert-butyl-1,3-benzothiazol-2-yl)prop-2-enamide

(E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(6-tert-butyl-1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 53269196) has the molecular formula C28H26BrFN2O3S and a molecular weight of 569.50 g/mol. Its IUPAC name is (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(6-tert-butyl-1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(6-tert-butyl-1,3-benzothiazol-2-yl)prop-2-enamide
PubChem CID53269196
Molecular FormulaC28H26BrFN2O3S
Molecular Weight569.50 g/mol
Exact Mass568.08
IUPAC Name(E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(6-tert-butyl-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2nc3ccc(C(C)(C)C)cc3s2)cc(Br)c1OCc1ccccc1F
InChIInChI=1S/C28H26BrFN2O3S/c1-28(2,3)19-10-11-22-24(15-19)36-27(31-22)32-25(33)12-9-17-13-20(29)26(23(14-17)34-4)35-16-18-7-5-6-8-21(18)30/h5-15H,16H2,1-4H3,(H,31,32,33)/b12-9+
InChIKeyJCIHYCXKQBBLBJ-FMIVXFBMSA-N
XLogP7.73
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.50
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]prop-2-enamide
CID 53267343
(E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 53267420
(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 53268871
(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 53268886
(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 53268809
(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 19219221
(E)-3-(3,4-dimethoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 7733354
(E)-2-acetamido-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 6209641
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 16548079
(E)-N-benzo[e][1,3]benzothiazol-2-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 26118277
(E)-N-(1,3-benzothiazol-2-yl)-3-(4-tert-butylphenyl)prop-2-enamide
CID 6139563
3-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid
CID 3277836

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(6-tert-butyl-1,3-benzothiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(6-tert-butyl-1,3-benzothiazol-2-yl)prop-2-enamide (CID 53269196) is (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(6-tert-butyl-1,3-benzothiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(6-tert-butyl-1,3-benzothiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(6-tert-butyl-1,3-benzothiazol-2-yl)prop-2-enamide is COc1cc(/C=C/C(=O)Nc2nc3ccc(C(C)(C)C)cc3s2)cc(Br)c1OCc1ccccc1F.
What is the InChIKey of (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(6-tert-butyl-1,3-benzothiazol-2-yl)prop-2-enamide?
The InChIKey is JCIHYCXKQBBLBJ-FMIVXFBMSA-N. The full InChI is InChI=1S/C28H26BrFN2O3S/c1-28(2,3)19-10-11-22-24(15-19)36-27(31-22)32-25(33)12-9-17-13-20(29)26(23(14-17)34-4)35-16-18-7-5-6-8-21(18)30/h5-15H,16H2,1-4H3,(H,31,32,33)/b12-9+.
What are the key properties of (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(6-tert-butyl-1,3-benzothiazol-2-yl)prop-2-enamide?
(E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(6-tert-butyl-1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 569.50 g/mol, XLogP of 7.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(6-tert-butyl-1,3-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 53269196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).