ethyl 3-[[2-(2,1,3-benzoxadiazole-5-carbonyl)pyrazolidine-1-carbothioyl]amino]propanoate

C16H19N5O4S — CID 3839680

IUPACethyl 3-[[2-(2,1,3-benzoxadiazole-5-carbonyl)pyrazolidine-1-carbothioyl]amino]propanoate
SMILESCCOC(=O)CCNC(=S)N1CCCN1C(=O)c1ccc2nonc2c1
InChIInChI=1S/C16H19N5O4S/c1-2-24-14(22)6-7-17-16(26)21-9-3-8-20(21)15(23)11-4-5-12-13(10-11)19-25-18-12/h4-5,10H,2-3,6-9H2,1H3,(H,17,26)
InChIKeyIZSYVGCLLGBOBP-UHFFFAOYSA-N
MW377.43 g/mol
LogP1.11
Rot. Bonds5

About ethyl 3-[[2-(2,1,3-benzoxadiazole-5-carbonyl)pyrazolidine-1-carbothioyl]amino]propanoate

ethyl 3-[[2-(2,1,3-benzoxadiazole-5-carbonyl)pyrazolidine-1-carbothioyl]amino]propanoate (PubChem CID 3839680) has the molecular formula C16H19N5O4S and a molecular weight of 377.43 g/mol. Its IUPAC name is ethyl 3-[[2-(2,1,3-benzoxadiazole-5-carbonyl)pyrazolidine-1-carbothioyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-(2,1,3-benzoxadiazole-5-carbonyl)pyrazolidine-1-carbothioyl]amino]propanoate
PubChem CID3839680
Molecular FormulaC16H19N5O4S
Molecular Weight377.43 g/mol
Exact Mass377.12
IUPAC Nameethyl 3-[[2-(2,1,3-benzoxadiazole-5-carbonyl)pyrazolidine-1-carbothioyl]amino]propanoate
SMILESCCOC(=O)CCNC(=S)N1CCCN1C(=O)c1ccc2nonc2c1
InChIInChI=1S/C16H19N5O4S/c1-2-24-14(22)6-7-17-16(26)21-9-3-8-20(21)15(23)11-4-5-12-13(10-11)19-25-18-12/h4-5,10H,2-3,6-9H2,1H3,(H,17,26)
InChIKeyIZSYVGCLLGBOBP-UHFFFAOYSA-N
XLogP1.11
TPSA100.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(2,1,3-benzoxadiazole-5-carbonyl)pyrazolidine-1-carbothioyl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-(2,1,3-benzoxadiazole-5-carbonyl)pyrazolidine-1-carbothioyl]amino]propanoate (CID 3839680) is ethyl 3-[[2-(2,1,3-benzoxadiazole-5-carbonyl)pyrazolidine-1-carbothioyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-(2,1,3-benzoxadiazole-5-carbonyl)pyrazolidine-1-carbothioyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-(2,1,3-benzoxadiazole-5-carbonyl)pyrazolidine-1-carbothioyl]amino]propanoate is CCOC(=O)CCNC(=S)N1CCCN1C(=O)c1ccc2nonc2c1.
What is the InChIKey of ethyl 3-[[2-(2,1,3-benzoxadiazole-5-carbonyl)pyrazolidine-1-carbothioyl]amino]propanoate?
The InChIKey is IZSYVGCLLGBOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O4S/c1-2-24-14(22)6-7-17-16(26)21-9-3-8-20(21)15(23)11-4-5-12-13(10-11)19-25-18-12/h4-5,10H,2-3,6-9H2,1H3,(H,17,26).
What are the key properties of ethyl 3-[[2-(2,1,3-benzoxadiazole-5-carbonyl)pyrazolidine-1-carbothioyl]amino]propanoate?
ethyl 3-[[2-(2,1,3-benzoxadiazole-5-carbonyl)pyrazolidine-1-carbothioyl]amino]propanoate has a molecular weight of 377.43 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(2,1,3-benzoxadiazole-5-carbonyl)pyrazolidine-1-carbothioyl]amino]propanoate is sourced from PubChem (CID 3839680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).