ethyl 5-[(2,4-dimethoxyphenyl)methylamino]-4-nitro-1,3-thiazole-2-carboxylate

C15H17N3O6S — CID 162517450

IUPACethyl 5-[(2,4-dimethoxyphenyl)methylamino]-4-nitro-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc([N+](=O)[O-])c(NCc2ccc(OC)cc2OC)s1
InChIInChI=1S/C15H17N3O6S/c1-4-24-15(19)14-17-12(18(20)21)13(25-14)16-8-9-5-6-10(22-2)7-11(9)23-3/h5-7,16H,4,8H2,1-3H3
InChIKeyIHFIVIOBRQECDI-UHFFFAOYSA-N
MW367.38 g/mol
LogP2.86
Rot. Bonds8

About ethyl 5-[(2,4-dimethoxyphenyl)methylamino]-4-nitro-1,3-thiazole-2-carboxylate

ethyl 5-[(2,4-dimethoxyphenyl)methylamino]-4-nitro-1,3-thiazole-2-carboxylate (PubChem CID 162517450) has the molecular formula C15H17N3O6S and a molecular weight of 367.38 g/mol. Its IUPAC name is ethyl 5-[(2,4-dimethoxyphenyl)methylamino]-4-nitro-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2,4-dimethoxyphenyl)methylamino]-4-nitro-1,3-thiazole-2-carboxylate
PubChem CID162517450
Molecular FormulaC15H17N3O6S
Molecular Weight367.38 g/mol
Exact Mass367.08
IUPAC Nameethyl 5-[(2,4-dimethoxyphenyl)methylamino]-4-nitro-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc([N+](=O)[O-])c(NCc2ccc(OC)cc2OC)s1
InChIInChI=1S/C15H17N3O6S/c1-4-24-15(19)14-17-12(18(20)21)13(25-14)16-8-9-5-6-10(22-2)7-11(9)23-3/h5-7,16H,4,8H2,1-3H3
InChIKeyIHFIVIOBRQECDI-UHFFFAOYSA-N
XLogP2.86
TPSA112.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Related Compounds

ethyl 4-[(2,4-dimethoxyphenyl)methylamino]-6-methyl-2-methylsulfanylpyrimidine-5-carboxylate
CID 122442173
ethyl 3-[(2,4-dimethoxyphenyl)methylamino]-1H-pyrrole-2-carboxylate
CID 67068490
ethyl 4-amino-6-[(2,4-dimethoxyphenyl)methylamino]pyridine-3-carboxylate
CID 154640277
ethyl 4-cyano-3-(2,4-dichlorophenyl)-5-[(2,4-dimethoxyphenyl)methylamino]thiophene-2-carboxylate
CID 59250029
ethyl 2-[(2,4-dimethoxyphenyl)methylamino]butanoate
CID 64669981
ethyl 3-[(2,5-dimethoxyphenyl)methylamino]-6,7-dimethylquinoxaline-2-carboxylate
CID 39886311
7-[(2,4-dimethoxyphenyl)methylamino]thieno[2,3-c]pyridine-2-carboxamide
CID 163225385
N-[(2,4-dimethoxyphenyl)methyl]-4-methoxyaniline
CID 11587152
N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxyaniline
CID 39427088
(2,4-dimethoxyphenyl)methylurea
CID 53362457
ethyl 4-hydroxy-5-nitrothiophene-2-carboxylate;ethyl 4-methoxy-5-nitrothiophene-2-carboxylate
CID 154984011
ethyl 4-(2,4-dimethoxyphenyl)-3-oxobutanoate
CID 45156317

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2,4-dimethoxyphenyl)methylamino]-4-nitro-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 5-[(2,4-dimethoxyphenyl)methylamino]-4-nitro-1,3-thiazole-2-carboxylate (CID 162517450) is ethyl 5-[(2,4-dimethoxyphenyl)methylamino]-4-nitro-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-[(2,4-dimethoxyphenyl)methylamino]-4-nitro-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 5-[(2,4-dimethoxyphenyl)methylamino]-4-nitro-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc([N+](=O)[O-])c(NCc2ccc(OC)cc2OC)s1.
What is the InChIKey of ethyl 5-[(2,4-dimethoxyphenyl)methylamino]-4-nitro-1,3-thiazole-2-carboxylate?
The InChIKey is IHFIVIOBRQECDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O6S/c1-4-24-15(19)14-17-12(18(20)21)13(25-14)16-8-9-5-6-10(22-2)7-11(9)23-3/h5-7,16H,4,8H2,1-3H3.
What are the key properties of ethyl 5-[(2,4-dimethoxyphenyl)methylamino]-4-nitro-1,3-thiazole-2-carboxylate?
ethyl 5-[(2,4-dimethoxyphenyl)methylamino]-4-nitro-1,3-thiazole-2-carboxylate has a molecular weight of 367.38 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2,4-dimethoxyphenyl)methylamino]-4-nitro-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 162517450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).