ethyl 2-[2-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate

C13H15N5O5S — CID 19521289

IUPACethyl 2-[2-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)Cn2nc([N+](=O)[O-])cc2C)n1
InChIInChI=1S/C13H15N5O5S/c1-3-23-12(20)5-9-7-24-13(14-9)15-11(19)6-17-8(2)4-10(16-17)18(21)22/h4,7H,3,5-6H2,1-2H3,(H,14,15,19)
InChIKeyIVSFVLRZDTUSFE-UHFFFAOYSA-N
MW353.36 g/mol
LogP1.30
Rot. Bonds7

About ethyl 2-[2-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 19521289) has the molecular formula C13H15N5O5S and a molecular weight of 353.36 g/mol. Its IUPAC name is ethyl 2-[2-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID19521289
Molecular FormulaC13H15N5O5S
Molecular Weight353.36 g/mol
Exact Mass353.08
IUPAC Nameethyl 2-[2-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)Cn2nc([N+](=O)[O-])cc2C)n1
InChIInChI=1S/C13H15N5O5S/c1-3-23-12(20)5-9-7-24-13(14-9)15-11(19)6-17-8(2)4-10(16-17)18(21)22/h4,7H,3,5-6H2,1-2H3,(H,14,15,19)
InChIKeyIVSFVLRZDTUSFE-UHFFFAOYSA-N
XLogP1.30
TPSA129.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 51.30
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 2-(5-methyl-3-nitropyrazol-1-yl)acetate
CID 771926
ethyl 2-[2-[[2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 90495530
ethyl 2-(2-acetamido-1,3-thiazol-4-yl)acetate
CID 3477732
ethyl 2-[2-[[2-[3-[(4-methylphenyl)carbamoyl]-6-oxopyridazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 41247808
ethyl 2-[2-(3-aminopropanoylamino)-1,3-thiazol-4-yl]acetate
CID 110460282
2-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetamide
CID 16962062
ethyl 2-[2-[[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 41376383
ethyl 2-[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19530829
ethyl 2-[2-[(2-chloro-5-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate
CID 5167153
ethyl 2-[2-[[2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 7748208
ethyl 2-[2-[[2-(3-naphthalen-1-yl-6-oxopyridazin-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 41376514
ethyl 2-[2-(carbamothioylamino)-1,3-thiazol-4-yl]acetate
CID 16637409

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate (CID 19521289) is ethyl 2-[2-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)Cn2nc([N+](=O)[O-])cc2C)n1.
What is the InChIKey of ethyl 2-[2-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is IVSFVLRZDTUSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O5S/c1-3-23-12(20)5-9-7-24-13(14-9)15-11(19)6-17-8(2)4-10(16-17)18(21)22/h4,7H,3,5-6H2,1-2H3,(H,14,15,19).
What are the key properties of ethyl 2-[2-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 353.36 g/mol, XLogP of 1.30, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 19521289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).