ethyl 2-(3-methoxy-4-nitrophenyl)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate

C17H20N2O5S — CID 59226315

IUPACethyl 2-(3-methoxy-4-nitrophenyl)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc([N+](=O)[O-])c(OC)c2)sc1CC(C)C
InChIInChI=1S/C17H20N2O5S/c1-5-24-17(20)15-14(8-10(2)3)25-16(18-15)11-6-7-12(19(21)22)13(9-11)23-4/h6-7,9-10H,5,8H2,1-4H3
InChIKeyPIIBKWADFMNYCS-UHFFFAOYSA-N
MW364.42 g/mol
LogP4.10
Rot. Bonds7

About ethyl 2-(3-methoxy-4-nitrophenyl)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate

ethyl 2-(3-methoxy-4-nitrophenyl)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate (PubChem CID 59226315) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is ethyl 2-(3-methoxy-4-nitrophenyl)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-methoxy-4-nitrophenyl)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate
PubChem CID59226315
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Nameethyl 2-(3-methoxy-4-nitrophenyl)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc([N+](=O)[O-])c(OC)c2)sc1CC(C)C
InChIInChI=1S/C17H20N2O5S/c1-5-24-17(20)15-14(8-10(2)3)25-16(18-15)11-6-7-12(19(21)22)13(9-11)23-4/h6-7,9-10H,5,8H2,1-4H3
InChIKeyPIIBKWADFMNYCS-UHFFFAOYSA-N
XLogP4.10
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 ethyl 2-(3-methoxy-4-nitrophenyl)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(3-methoxy-4-nitrophenyl)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate (CID 59226315) is ethyl 2-(3-methoxy-4-nitrophenyl)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(3-methoxy-4-nitrophenyl)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(3-methoxy-4-nitrophenyl)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(-c2ccc([N+](=O)[O-])c(OC)c2)sc1CC(C)C.
What is the InChIKey of ethyl 2-(3-methoxy-4-nitrophenyl)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate?
The InChIKey is PIIBKWADFMNYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-5-24-17(20)15-14(8-10(2)3)25-16(18-15)11-6-7-12(19(21)22)13(9-11)23-4/h6-7,9-10H,5,8H2,1-4H3.
What are the key properties of ethyl 2-(3-methoxy-4-nitrophenyl)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate?
ethyl 2-(3-methoxy-4-nitrophenyl)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate has a molecular weight of 364.42 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methoxy-4-nitrophenyl)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 59226315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).