ethyl 4-[[5-methyl-3-oxo-2-(4-oxo-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate

C16H15N5O4S — CID 139235493

IUPACethyl 4-[[5-methyl-3-oxo-2-(4-oxo-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate
SMILESCCOC(=O)c1ccc(/N=N/c2c(C)[nH]n(C3=NC(=O)CS3)c2=O)cc1
InChIInChI=1S/C16H15N5O4S/c1-3-25-15(24)10-4-6-11(7-5-10)18-19-13-9(2)20-21(14(13)23)16-17-12(22)8-26-16/h4-7,20H,3,8H2,1-2H3/b19-18+
InChIKeyKSAQBHXUKXMQNM-VHEBQXMUSA-N
MW373.39 g/mol
LogP2.55
Rot. Bonds4

About ethyl 4-[[5-methyl-3-oxo-2-(4-oxo-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate

ethyl 4-[[5-methyl-3-oxo-2-(4-oxo-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate (PubChem CID 139235493) has the molecular formula C16H15N5O4S and a molecular weight of 373.39 g/mol. Its IUPAC name is ethyl 4-[[5-methyl-3-oxo-2-(4-oxo-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[5-methyl-3-oxo-2-(4-oxo-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate
PubChem CID139235493
Molecular FormulaC16H15N5O4S
Molecular Weight373.39 g/mol
Exact Mass373.08
IUPAC Nameethyl 4-[[5-methyl-3-oxo-2-(4-oxo-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate
SMILESCCOC(=O)c1ccc(/N=N/c2c(C)[nH]n(C3=NC(=O)CS3)c2=O)cc1
InChIInChI=1S/C16H15N5O4S/c1-3-25-15(24)10-4-6-11(7-5-10)18-19-13-9(2)20-21(14(13)23)16-17-12(22)8-26-16/h4-7,20H,3,8H2,1-2H3/b19-18+
InChIKeyKSAQBHXUKXMQNM-VHEBQXMUSA-N
XLogP2.55
TPSA118.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-methyl-3-oxo-2-(4-oxo-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate?
The IUPAC name of ethyl 4-[[5-methyl-3-oxo-2-(4-oxo-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate (CID 139235493) is ethyl 4-[[5-methyl-3-oxo-2-(4-oxo-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate.
What is the SMILES notation for ethyl 4-[[5-methyl-3-oxo-2-(4-oxo-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate?
The canonical SMILES for ethyl 4-[[5-methyl-3-oxo-2-(4-oxo-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate is CCOC(=O)c1ccc(/N=N/c2c(C)[nH]n(C3=NC(=O)CS3)c2=O)cc1.
What is the InChIKey of ethyl 4-[[5-methyl-3-oxo-2-(4-oxo-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate?
The InChIKey is KSAQBHXUKXMQNM-VHEBQXMUSA-N. The full InChI is InChI=1S/C16H15N5O4S/c1-3-25-15(24)10-4-6-11(7-5-10)18-19-13-9(2)20-21(14(13)23)16-17-12(22)8-26-16/h4-7,20H,3,8H2,1-2H3/b19-18+.
What are the key properties of ethyl 4-[[5-methyl-3-oxo-2-(4-oxo-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate?
ethyl 4-[[5-methyl-3-oxo-2-(4-oxo-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate has a molecular weight of 373.39 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-methyl-3-oxo-2-(4-oxo-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate is sourced from PubChem (CID 139235493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).