(E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)-2-(4-phenylphenyl)prop-2-enamide

C30H23FN2O2S — CID 2355881

IUPAC(E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)-2-(4-phenylphenyl)prop-2-enamide
SMILESCCOc1ccc2nc(NC(=O)/C(=C/c3ccc(F)cc3)c3ccc(-c4ccccc4)cc3)sc2c1
InChIInChI=1S/C30H23FN2O2S/c1-2-35-25-16-17-27-28(19-25)36-30(32-27)33-29(34)26(18-20-8-14-24(31)15-9-20)23-12-10-22(11-13-23)21-6-4-3-5-7-21/h3-19H,2H2,1H3,(H,32,33,34)/b26-18+
InChIKeyULNMSNKJNQLSDB-NLRVBDNBSA-N
MW494.59 g/mol
LogP7.68
Rot. Bonds7

About (E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)-2-(4-phenylphenyl)prop-2-enamide

(E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)-2-(4-phenylphenyl)prop-2-enamide (PubChem CID 2355881) has the molecular formula C30H23FN2O2S and a molecular weight of 494.59 g/mol. Its IUPAC name is (E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)-2-(4-phenylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)-2-(4-phenylphenyl)prop-2-enamide
PubChem CID2355881
Molecular FormulaC30H23FN2O2S
Molecular Weight494.59 g/mol
Exact Mass494.15
IUPAC Name(E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)-2-(4-phenylphenyl)prop-2-enamide
SMILESCCOc1ccc2nc(NC(=O)/C(=C/c3ccc(F)cc3)c3ccc(-c4ccccc4)cc3)sc2c1
InChIInChI=1S/C30H23FN2O2S/c1-2-35-25-16-17-27-28(19-25)36-30(32-27)33-29(34)26(18-20-8-14-24(31)15-9-20)23-12-10-22(11-13-23)21-6-4-3-5-7-21/h3-19H,2H2,1H3,(H,32,33,34)/b26-18+
InChIKeyULNMSNKJNQLSDB-NLRVBDNBSA-N
XLogP7.68
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.59
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(2-oxo-2-phenylacetyl)benzamide
CID 19209994
4-benzoyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 2332417
2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-fluorophenyl)ethanone
CID 110825428
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 43854824
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenoxybenzamide
CID 3536818
N-[(E)-3-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19320828
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide
CID 7544287
(E)-3-(3,4-dimethoxyphenyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-phenylprop-2-enamide
CID 108767831
3-benzamido-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 1296094
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-phenylthiophene-2-carboxamide
CID 18274982
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 9124163
N-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 1316446

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)-2-(4-phenylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)-2-(4-phenylphenyl)prop-2-enamide (CID 2355881) is (E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)-2-(4-phenylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)-2-(4-phenylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)-2-(4-phenylphenyl)prop-2-enamide is CCOc1ccc2nc(NC(=O)/C(=C/c3ccc(F)cc3)c3ccc(-c4ccccc4)cc3)sc2c1.
What is the InChIKey of (E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)-2-(4-phenylphenyl)prop-2-enamide?
The InChIKey is ULNMSNKJNQLSDB-NLRVBDNBSA-N. The full InChI is InChI=1S/C30H23FN2O2S/c1-2-35-25-16-17-27-28(19-25)36-30(32-27)33-29(34)26(18-20-8-14-24(31)15-9-20)23-12-10-22(11-13-23)21-6-4-3-5-7-21/h3-19H,2H2,1H3,(H,32,33,34)/b26-18+.
What are the key properties of (E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)-2-(4-phenylphenyl)prop-2-enamide?
(E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)-2-(4-phenylphenyl)prop-2-enamide has a molecular weight of 494.59 g/mol, XLogP of 7.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)-2-(4-phenylphenyl)prop-2-enamide is sourced from PubChem (CID 2355881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).