ethyl 4-methyl-2-[[2-[4-(4-nitrophenyl)triazol-1-yl]acetyl]amino]-1,3-thiazole-5-carboxylate

C17H16N6O5S — CID 155559993

IUPACethyl 4-methyl-2-[[2-[4-(4-nitrophenyl)triazol-1-yl]acetyl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)Cn2cc(-c3ccc([N+](=O)[O-])cc3)nn2)nc1C
InChIInChI=1S/C17H16N6O5S/c1-3-28-16(25)15-10(2)18-17(29-15)19-14(24)9-22-8-13(20-21-22)11-4-6-12(7-5-11)23(26)27/h4-8H,3,9H2,1-2H3,(H,18,19,24)
InChIKeyOQAYPIZBNYYXTI-UHFFFAOYSA-N
MW416.42 g/mol
LogP2.43
Rot. Bonds7

About ethyl 4-methyl-2-[[2-[4-(4-nitrophenyl)triazol-1-yl]acetyl]amino]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[[2-[4-(4-nitrophenyl)triazol-1-yl]acetyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 155559993) has the molecular formula C17H16N6O5S and a molecular weight of 416.42 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[2-[4-(4-nitrophenyl)triazol-1-yl]acetyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[[2-[4-(4-nitrophenyl)triazol-1-yl]acetyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID155559993
Molecular FormulaC17H16N6O5S
Molecular Weight416.42 g/mol
Exact Mass416.09
IUPAC Nameethyl 4-methyl-2-[[2-[4-(4-nitrophenyl)triazol-1-yl]acetyl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)Cn2cc(-c3ccc([N+](=O)[O-])cc3)nn2)nc1C
InChIInChI=1S/C17H16N6O5S/c1-3-28-16(25)15-10(2)18-17(29-15)19-14(24)9-22-8-13(20-21-22)11-4-6-12(7-5-11)23(26)27/h4-8H,3,9H2,1-2H3,(H,18,19,24)
InChIKeyOQAYPIZBNYYXTI-UHFFFAOYSA-N
XLogP2.43
TPSA142.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-[[2-[4-(4-nitrophenyl)triazol-1-yl]acetyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[[2-[4-(4-nitrophenyl)triazol-1-yl]acetyl]amino]-1,3-thiazole-5-carboxylate (CID 155559993) is ethyl 4-methyl-2-[[2-[4-(4-nitrophenyl)triazol-1-yl]acetyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[[2-[4-(4-nitrophenyl)triazol-1-yl]acetyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[[2-[4-(4-nitrophenyl)triazol-1-yl]acetyl]amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)Cn2cc(-c3ccc([N+](=O)[O-])cc3)nn2)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[[2-[4-(4-nitrophenyl)triazol-1-yl]acetyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is OQAYPIZBNYYXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O5S/c1-3-28-16(25)15-10(2)18-17(29-15)19-14(24)9-22-8-13(20-21-22)11-4-6-12(7-5-11)23(26)27/h4-8H,3,9H2,1-2H3,(H,18,19,24).
What are the key properties of ethyl 4-methyl-2-[[2-[4-(4-nitrophenyl)triazol-1-yl]acetyl]amino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[[2-[4-(4-nitrophenyl)triazol-1-yl]acetyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 416.42 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[[2-[4-(4-nitrophenyl)triazol-1-yl]acetyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 155559993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).