(E)-N-(5-methyl-1,2-oxazol-3-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide

C11H9N3O4S — CID 6011142

IUPAC(E)-N-(5-methyl-1,2-oxazol-3-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide
SMILESCc1cc(NC(=O)/C=C/c2ccc([N+](=O)[O-])s2)no1
InChIInChI=1S/C11H9N3O4S/c1-7-6-9(13-18-7)12-10(15)4-2-8-3-5-11(19-8)14(16)17/h2-6H,1H3,(H,12,13,15)/b4-2+
InChIKeyBIZQVQBZZPQQMN-DUXPYHPUSA-N
MW279.28 g/mol
LogP2.60
Rot. Bonds4

About (E)-N-(5-methyl-1,2-oxazol-3-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide

(E)-N-(5-methyl-1,2-oxazol-3-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide (PubChem CID 6011142) has the molecular formula C11H9N3O4S and a molecular weight of 279.28 g/mol. Its IUPAC name is (E)-N-(5-methyl-1,2-oxazol-3-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(5-methyl-1,2-oxazol-3-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide
PubChem CID6011142
Molecular FormulaC11H9N3O4S
Molecular Weight279.28 g/mol
Exact Mass279.03
IUPAC Name(E)-N-(5-methyl-1,2-oxazol-3-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide
SMILESCc1cc(NC(=O)/C=C/c2ccc([N+](=O)[O-])s2)no1
InChIInChI=1S/C11H9N3O4S/c1-7-6-9(13-18-7)12-10(15)4-2-8-3-5-11(19-8)14(16)17/h2-6H,1H3,(H,12,13,15)/b4-2+
InChIKeyBIZQVQBZZPQQMN-DUXPYHPUSA-N
XLogP2.60
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (E)-N-(5-methyl-1,2-oxazol-3-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-(5-methyl-1,2-oxazol-3-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide (CID 6011142) is (E)-N-(5-methyl-1,2-oxazol-3-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(5-methyl-1,2-oxazol-3-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(5-methyl-1,2-oxazol-3-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide is Cc1cc(NC(=O)/C=C/c2ccc([N+](=O)[O-])s2)no1.
What is the InChIKey of (E)-N-(5-methyl-1,2-oxazol-3-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The InChIKey is BIZQVQBZZPQQMN-DUXPYHPUSA-N. The full InChI is InChI=1S/C11H9N3O4S/c1-7-6-9(13-18-7)12-10(15)4-2-8-3-5-11(19-8)14(16)17/h2-6H,1H3,(H,12,13,15)/b4-2+.
What are the key properties of (E)-N-(5-methyl-1,2-oxazol-3-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide?
(E)-N-(5-methyl-1,2-oxazol-3-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide has a molecular weight of 279.28 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(5-methyl-1,2-oxazol-3-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 6011142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).