N-[(E)-(5-ethylthiophen-2-yl)methylideneamino]-5-methyl-1,2-oxazole-3-carboxamide

C12H13N3O2S — CID 6875167

IUPACN-[(E)-(5-ethylthiophen-2-yl)methylideneamino]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCCc1ccc(/C=N/NC(=O)c2cc(C)on2)s1
InChIInChI=1S/C12H13N3O2S/c1-3-9-4-5-10(18-9)7-13-14-12(16)11-6-8(2)17-15-11/h4-7H,3H2,1-2H3,(H,14,16)/b13-7+
InChIKeyHDDJCOZMPYHCDA-NTUHNPAUSA-N
MW263.32 g/mol
LogP2.37
Rot. Bonds4

About N-[(E)-(5-ethylthiophen-2-yl)methylideneamino]-5-methyl-1,2-oxazole-3-carboxamide

N-[(E)-(5-ethylthiophen-2-yl)methylideneamino]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 6875167) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is N-[(E)-(5-ethylthiophen-2-yl)methylideneamino]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(5-ethylthiophen-2-yl)methylideneamino]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID6875167
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC NameN-[(E)-(5-ethylthiophen-2-yl)methylideneamino]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCCc1ccc(/C=N/NC(=O)c2cc(C)on2)s1
InChIInChI=1S/C12H13N3O2S/c1-3-9-4-5-10(18-9)7-13-14-12(16)11-6-8(2)17-15-11/h4-7H,3H2,1-2H3,(H,14,16)/b13-7+
InChIKeyHDDJCOZMPYHCDA-NTUHNPAUSA-N
XLogP2.37
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 N-[(E)-(5-ethylthiophen-2-yl)methylideneamino]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(E)-(5-ethylthiophen-2-yl)methylideneamino]-5-methyl-1,2-oxazole-3-carboxamide (CID 6875167) is N-[(E)-(5-ethylthiophen-2-yl)methylideneamino]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(E)-(5-ethylthiophen-2-yl)methylideneamino]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(E)-(5-ethylthiophen-2-yl)methylideneamino]-5-methyl-1,2-oxazole-3-carboxamide is CCc1ccc(/C=N/NC(=O)c2cc(C)on2)s1.
What is the InChIKey of N-[(E)-(5-ethylthiophen-2-yl)methylideneamino]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is HDDJCOZMPYHCDA-NTUHNPAUSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-3-9-4-5-10(18-9)7-13-14-12(16)11-6-8(2)17-15-11/h4-7H,3H2,1-2H3,(H,14,16)/b13-7+.
What are the key properties of N-[(E)-(5-ethylthiophen-2-yl)methylideneamino]-5-methyl-1,2-oxazole-3-carboxamide?
N-[(E)-(5-ethylthiophen-2-yl)methylideneamino]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 263.32 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-ethylthiophen-2-yl)methylideneamino]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 6875167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).