2-[N-ethyl-4-[(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)diazenyl]anilino]ethanol

C18H22N4O2S — CID 15919528

IUPAC2-[N-ethyl-4-[(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)diazenyl]anilino]ethanol
SMILESCCN(CCO)c1ccc(/N=N/C2Nc3ccc(OC)cc3S2)cc1
InChIInChI=1S/C18H22N4O2S/c1-3-22(10-11-23)14-6-4-13(5-7-14)20-21-18-19-16-9-8-15(24-2)12-17(16)25-18/h4-9,12,18-19,23H,3,10-11H2,1-2H3/b21-20+
InChIKeyGONYWVCPBDQTGQ-QZQOTICOSA-N
MW358.47 g/mol
LogP4.10
Rot. Bonds7

About 2-[N-ethyl-4-[(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)diazenyl]anilino]ethanol

2-[N-ethyl-4-[(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)diazenyl]anilino]ethanol (PubChem CID 15919528) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 2-[N-ethyl-4-[(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)diazenyl]anilino]ethanol.

Molecular Properties

Compound Name2-[N-ethyl-4-[(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)diazenyl]anilino]ethanol
PubChem CID15919528
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name2-[N-ethyl-4-[(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)diazenyl]anilino]ethanol
SMILESCCN(CCO)c1ccc(/N=N/C2Nc3ccc(OC)cc3S2)cc1
InChIInChI=1S/C18H22N4O2S/c1-3-22(10-11-23)14-6-4-13(5-7-14)20-21-18-19-16-9-8-15(24-2)12-17(16)25-18/h4-9,12,18-19,23H,3,10-11H2,1-2H3/b21-20+
InChIKeyGONYWVCPBDQTGQ-QZQOTICOSA-N
XLogP4.10
TPSA69.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-ethyl-4-[(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)diazenyl]anilino]ethanol?
The IUPAC name of 2-[N-ethyl-4-[(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)diazenyl]anilino]ethanol (CID 15919528) is 2-[N-ethyl-4-[(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)diazenyl]anilino]ethanol.
What is the SMILES notation for 2-[N-ethyl-4-[(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)diazenyl]anilino]ethanol?
The canonical SMILES for 2-[N-ethyl-4-[(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)diazenyl]anilino]ethanol is CCN(CCO)c1ccc(/N=N/C2Nc3ccc(OC)cc3S2)cc1.
What is the InChIKey of 2-[N-ethyl-4-[(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)diazenyl]anilino]ethanol?
The InChIKey is GONYWVCPBDQTGQ-QZQOTICOSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-3-22(10-11-23)14-6-4-13(5-7-14)20-21-18-19-16-9-8-15(24-2)12-17(16)25-18/h4-9,12,18-19,23H,3,10-11H2,1-2H3/b21-20+.
What are the key properties of 2-[N-ethyl-4-[(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)diazenyl]anilino]ethanol?
2-[N-ethyl-4-[(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)diazenyl]anilino]ethanol has a molecular weight of 358.47 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-ethyl-4-[(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)diazenyl]anilino]ethanol is sourced from PubChem (CID 15919528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).