(NZ)-N-[3-ethyl-6-(2-ethylsulfanylpropyl)-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]hydroxylamine

C14H22N2O2S — CID 5341925

IUPAC(NZ)-N-[3-ethyl-6-(2-ethylsulfanylpropyl)-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]hydroxylamine
SMILESCCSC(C)CC1C/C(=N/O)c2c(CC)noc2C1
InChIInChI=1S/C14H22N2O2S/c1-4-11-14-12(15-17)7-10(6-9(3)19-5-2)8-13(14)18-16-11/h9-10,17H,4-8H2,1-3H3/b15-12-
InChIKeyKQTKQKSKKRBLDB-QINSGFPZSA-N
MW282.41 g/mol
LogP3.51
Rot. Bonds5

About (NZ)-N-[3-ethyl-6-(2-ethylsulfanylpropyl)-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]hydroxylamine

(NZ)-N-[3-ethyl-6-(2-ethylsulfanylpropyl)-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]hydroxylamine (PubChem CID 5341925) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is (NZ)-N-[3-ethyl-6-(2-ethylsulfanylpropyl)-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NZ)-N-[3-ethyl-6-(2-ethylsulfanylpropyl)-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]hydroxylamine
PubChem CID5341925
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name(NZ)-N-[3-ethyl-6-(2-ethylsulfanylpropyl)-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]hydroxylamine
SMILESCCSC(C)CC1C/C(=N/O)c2c(CC)noc2C1
InChIInChI=1S/C14H22N2O2S/c1-4-11-14-12(15-17)7-10(6-9(3)19-5-2)8-13(14)18-16-11/h9-10,17H,4-8H2,1-3H3/b15-12-
InChIKeyKQTKQKSKKRBLDB-QINSGFPZSA-N
XLogP3.51
TPSA58.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 (NZ)-N-[3-ethyl-6-(2-ethylsulfanylpropyl)-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]hydroxylamine?
The IUPAC name of (NZ)-N-[3-ethyl-6-(2-ethylsulfanylpropyl)-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]hydroxylamine (CID 5341925) is (NZ)-N-[3-ethyl-6-(2-ethylsulfanylpropyl)-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]hydroxylamine.
What is the SMILES notation for (NZ)-N-[3-ethyl-6-(2-ethylsulfanylpropyl)-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]hydroxylamine?
The canonical SMILES for (NZ)-N-[3-ethyl-6-(2-ethylsulfanylpropyl)-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]hydroxylamine is CCSC(C)CC1C/C(=N/O)c2c(CC)noc2C1.
What is the InChIKey of (NZ)-N-[3-ethyl-6-(2-ethylsulfanylpropyl)-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]hydroxylamine?
The InChIKey is KQTKQKSKKRBLDB-QINSGFPZSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-4-11-14-12(15-17)7-10(6-9(3)19-5-2)8-13(14)18-16-11/h9-10,17H,4-8H2,1-3H3/b15-12-.
What are the key properties of (NZ)-N-[3-ethyl-6-(2-ethylsulfanylpropyl)-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]hydroxylamine?
(NZ)-N-[3-ethyl-6-(2-ethylsulfanylpropyl)-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]hydroxylamine has a molecular weight of 282.41 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[3-ethyl-6-(2-ethylsulfanylpropyl)-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]hydroxylamine is sourced from PubChem (CID 5341925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).