2-[(4-nitro-7-propan-2-ylsulfanyl-2,1,3-benzoxadiazol-5-yl)amino]ethyl propanoate

C14H18N4O5S — CID 4095528

IUPAC2-[(4-nitro-7-propan-2-ylsulfanyl-2,1,3-benzoxadiazol-5-yl)amino]ethyl propanoate
SMILESCCC(=O)OCCNc1cc(SC(C)C)c2nonc2c1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O5S/c1-4-11(19)22-6-5-15-9-7-10(24-8(2)3)12-13(17-23-16-12)14(9)18(20)21/h7-8,15H,4-6H2,1-3H3
InChIKeyYUSCJOPHFRVMLT-UHFFFAOYSA-N
MW354.39 g/mol
LogP3.00
Rot. Bonds8

About 2-[(4-nitro-7-propan-2-ylsulfanyl-2,1,3-benzoxadiazol-5-yl)amino]ethyl propanoate

2-[(4-nitro-7-propan-2-ylsulfanyl-2,1,3-benzoxadiazol-5-yl)amino]ethyl propanoate (PubChem CID 4095528) has the molecular formula C14H18N4O5S and a molecular weight of 354.39 g/mol. Its IUPAC name is 2-[(4-nitro-7-propan-2-ylsulfanyl-2,1,3-benzoxadiazol-5-yl)amino]ethyl propanoate.

Molecular Properties

Compound Name2-[(4-nitro-7-propan-2-ylsulfanyl-2,1,3-benzoxadiazol-5-yl)amino]ethyl propanoate
PubChem CID4095528
Molecular FormulaC14H18N4O5S
Molecular Weight354.39 g/mol
Exact Mass354.10
IUPAC Name2-[(4-nitro-7-propan-2-ylsulfanyl-2,1,3-benzoxadiazol-5-yl)amino]ethyl propanoate
SMILESCCC(=O)OCCNc1cc(SC(C)C)c2nonc2c1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O5S/c1-4-11(19)22-6-5-15-9-7-10(24-8(2)3)12-13(17-23-16-12)14(9)18(20)21/h7-8,15H,4-6H2,1-3H3
InChIKeyYUSCJOPHFRVMLT-UHFFFAOYSA-N
XLogP3.00
TPSA120.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-[(4-nitro-7-propan-2-ylsulfanyl-2,1,3-benzoxadiazol-5-yl)amino]ethyl propanoate?
The IUPAC name of 2-[(4-nitro-7-propan-2-ylsulfanyl-2,1,3-benzoxadiazol-5-yl)amino]ethyl propanoate (CID 4095528) is 2-[(4-nitro-7-propan-2-ylsulfanyl-2,1,3-benzoxadiazol-5-yl)amino]ethyl propanoate.
What is the SMILES notation for 2-[(4-nitro-7-propan-2-ylsulfanyl-2,1,3-benzoxadiazol-5-yl)amino]ethyl propanoate?
The canonical SMILES for 2-[(4-nitro-7-propan-2-ylsulfanyl-2,1,3-benzoxadiazol-5-yl)amino]ethyl propanoate is CCC(=O)OCCNc1cc(SC(C)C)c2nonc2c1[N+](=O)[O-].
What is the InChIKey of 2-[(4-nitro-7-propan-2-ylsulfanyl-2,1,3-benzoxadiazol-5-yl)amino]ethyl propanoate?
The InChIKey is YUSCJOPHFRVMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O5S/c1-4-11(19)22-6-5-15-9-7-10(24-8(2)3)12-13(17-23-16-12)14(9)18(20)21/h7-8,15H,4-6H2,1-3H3.
What are the key properties of 2-[(4-nitro-7-propan-2-ylsulfanyl-2,1,3-benzoxadiazol-5-yl)amino]ethyl propanoate?
2-[(4-nitro-7-propan-2-ylsulfanyl-2,1,3-benzoxadiazol-5-yl)amino]ethyl propanoate has a molecular weight of 354.39 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitro-7-propan-2-ylsulfanyl-2,1,3-benzoxadiazol-5-yl)amino]ethyl propanoate is sourced from PubChem (CID 4095528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).