ethyl 4-methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-thiazole-5-carboxylate

C17H20N2O5S — CID 19965088

IUPACethyl 4-methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(OCC(C)C)c([N+](=O)[O-])c2)nc1C
InChIInChI=1S/C17H20N2O5S/c1-5-23-17(20)15-11(4)18-16(25-15)12-6-7-14(24-9-10(2)3)13(8-12)19(21)22/h6-8,10H,5,9H2,1-4H3
InChIKeyJWLCJIVSGRFHKH-UHFFFAOYSA-N
MW364.42 g/mol
LogP4.24
Rot. Bonds7

About ethyl 4-methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-thiazole-5-carboxylate (PubChem CID 19965088) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is ethyl 4-methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-thiazole-5-carboxylate
PubChem CID19965088
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Nameethyl 4-methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(OCC(C)C)c([N+](=O)[O-])c2)nc1C
InChIInChI=1S/C17H20N2O5S/c1-5-23-17(20)15-11(4)18-16(25-15)12-6-7-14(24-9-10(2)3)13(8-12)19(21)22/h6-8,10H,5,9H2,1-4H3
InChIKeyJWLCJIVSGRFHKH-UHFFFAOYSA-N
XLogP4.24
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 ≤ 54.24
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 4-methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-thiazole-5-carboxylate (CID 19965088) is ethyl 4-methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2ccc(OCC(C)C)c([N+](=O)[O-])c2)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-thiazole-5-carboxylate?
The InChIKey is JWLCJIVSGRFHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-5-23-17(20)15-11(4)18-16(25-15)12-6-7-14(24-9-10(2)3)13(8-12)19(21)22/h6-8,10H,5,9H2,1-4H3.
What are the key properties of ethyl 4-methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-thiazole-5-carboxylate has a molecular weight of 364.42 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 19965088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).