(E)-N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide

C22H17N3O5S — CID 44916274

IUPAC(E)-N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCCOc1ccc2oc(-c3csc(NC(=O)/C=C/c4cccc([N+](=O)[O-])c4)n3)cc2c1
InChIInChI=1S/C22H17N3O5S/c1-2-29-17-7-8-19-15(11-17)12-20(30-19)18-13-31-22(23-18)24-21(26)9-6-14-4-3-5-16(10-14)25(27)28/h3-13H,2H2,1H3,(H,23,24,26)/b9-6+
InChIKeyHWJJCNOEDYKLAI-RMKNXTFCSA-N
MW435.46 g/mol
LogP5.52
Rot. Bonds7

About (E)-N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide

(E)-N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 44916274) has the molecular formula C22H17N3O5S and a molecular weight of 435.46 g/mol. Its IUPAC name is (E)-N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID44916274
Molecular FormulaC22H17N3O5S
Molecular Weight435.46 g/mol
Exact Mass435.09
IUPAC Name(E)-N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCCOc1ccc2oc(-c3csc(NC(=O)/C=C/c4cccc([N+](=O)[O-])c4)n3)cc2c1
InChIInChI=1S/C22H17N3O5S/c1-2-29-17-7-8-19-15(11-17)12-20(30-19)18-13-31-22(23-18)24-21(26)9-6-14-4-3-5-16(10-14)25(27)28/h3-13H,2H2,1H3,(H,23,24,26)/b9-6+
InChIKeyHWJJCNOEDYKLAI-RMKNXTFCSA-N
XLogP5.52
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.46
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 3630443
N-(4-methyl-1,3-thiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 878259
N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-2,6-difluorobenzamide
CID 44916333
3-(3-nitrophenyl)-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 5178070
3-(3-nitrophenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4104426
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 4117438
N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]butanamide
CID 44916334
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 4641140
(E)-N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 8780770
(E)-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 6047012
(E)-N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 2240886
N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 4617058

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide (CID 44916274) is (E)-N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide is CCOc1ccc2oc(-c3csc(NC(=O)/C=C/c4cccc([N+](=O)[O-])c4)n3)cc2c1.
What is the InChIKey of (E)-N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is HWJJCNOEDYKLAI-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H17N3O5S/c1-2-29-17-7-8-19-15(11-17)12-20(30-19)18-13-31-22(23-18)24-21(26)9-6-14-4-3-5-16(10-14)25(27)28/h3-13H,2H2,1H3,(H,23,24,26)/b9-6+.
What are the key properties of (E)-N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 435.46 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 44916274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).