2-[N-ethyl-4-[(6-methoxy-3-methyl-2H-1,3-benzothiazol-1-ium-2-yl)diazenyl]anilino]ethanol isothiocyanate

C20H25N5O2S2 — CID 135832084

IUPAC2-[N-ethyl-4-[(6-methoxy-3-methyl-2H-1,3-benzothiazol-1-ium-2-yl)diazenyl]anilino]ethanol isothiocyanate
SMILESCCN(CCO)c1ccc(/N=N/C2[SH+]c3cc(OC)ccc3N2C)cc1.[N-]=C=S
InChIInChI=1S/C19H24N4O2S.CNS/c1-4-23(11-12-24)15-7-5-14(6-8-15)20-21-19-22(2)17-10-9-16(25-3)13-18(17)26-19;2-1-3/h5-10,13,19,24H,4,11-12H2,1-3H3;/q;-1/p+1/b21-20+;
InChIKeyINAPDNMFBPDKDM-ANVLNOONSA-O
MW431.59 g/mol
LogP3.86
Rot. Bonds7

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

2-[N-ethyl-4-[(6-methoxy-3-methyl-2H-1,3-benzothiazol-1-ium-2-yl)diazenyl]anilino]ethanol isothiocyanate (PubChem CID 135832084) has the molecular formula C20H25N5O2S2 and a molecular weight of 431.59 g/mol. Its IUPAC name is 2-[N-ethyl-4-[(6-methoxy-3-methyl-2H-1,3-benzothiazol-1-ium-2-yl)diazenyl]anilino]ethanol isothiocyanate.

Molecular Properties

Compound Name2-[N-ethyl-4-[(6-methoxy-3-methyl-2H-1,3-benzothiazol-1-ium-2-yl)diazenyl]anilino]ethanol isothiocyanate
PubChem CID135832084
Molecular FormulaC20H25N5O2S2
Molecular Weight431.59 g/mol
Exact Mass431.14
IUPAC Name2-[N-ethyl-4-[(6-methoxy-3-methyl-2H-1,3-benzothiazol-1-ium-2-yl)diazenyl]anilino]ethanol isothiocyanate
SMILESCCN(CCO)c1ccc(/N=N/C2[SH+]c3cc(OC)ccc3N2C)cc1.[N-]=C=S
InChIInChI=1S/C19H24N4O2S.CNS/c1-4-23(11-12-24)15-7-5-14(6-8-15)20-21-19-22(2)17-10-9-16(25-3)13-18(17)26-19;2-1-3/h5-10,13,19,24H,4,11-12H2,1-3H3;/q;-1/p+1/b21-20+;
InChIKeyINAPDNMFBPDKDM-ANVLNOONSA-O
XLogP3.86
TPSA82.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.59
LogP ≤ 53.86
H-Bond Donors ≤ 51
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': 'charged_oxygen_or_sulfur_atoms', '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-3-methyl-2H-1,3-benzothiazol-1-ium-2-yl)diazenyl]anilino]ethanol isothiocyanate?
The IUPAC name of 2-[N-ethyl-4-[(6-methoxy-3-methyl-2H-1,3-benzothiazol-1-ium-2-yl)diazenyl]anilino]ethanol isothiocyanate (CID 135832084) is 2-[N-ethyl-4-[(6-methoxy-3-methyl-2H-1,3-benzothiazol-1-ium-2-yl)diazenyl]anilino]ethanol isothiocyanate.
What is the SMILES notation for 2-[N-ethyl-4-[(6-methoxy-3-methyl-2H-1,3-benzothiazol-1-ium-2-yl)diazenyl]anilino]ethanol isothiocyanate?
The canonical SMILES for 2-[N-ethyl-4-[(6-methoxy-3-methyl-2H-1,3-benzothiazol-1-ium-2-yl)diazenyl]anilino]ethanol isothiocyanate is CCN(CCO)c1ccc(/N=N/C2[SH+]c3cc(OC)ccc3N2C)cc1.[N-]=C=S.
What is the InChIKey of 2-[N-ethyl-4-[(6-methoxy-3-methyl-2H-1,3-benzothiazol-1-ium-2-yl)diazenyl]anilino]ethanol isothiocyanate?
The InChIKey is INAPDNMFBPDKDM-ANVLNOONSA-O. The full InChI is InChI=1S/C19H24N4O2S.CNS/c1-4-23(11-12-24)15-7-5-14(6-8-15)20-21-19-22(2)17-10-9-16(25-3)13-18(17)26-19;2-1-3/h5-10,13,19,24H,4,11-12H2,1-3H3;/q;-1/p+1/b21-20+;.
What are the key properties of 2-[N-ethyl-4-[(6-methoxy-3-methyl-2H-1,3-benzothiazol-1-ium-2-yl)diazenyl]anilino]ethanol isothiocyanate?
2-[N-ethyl-4-[(6-methoxy-3-methyl-2H-1,3-benzothiazol-1-ium-2-yl)diazenyl]anilino]ethanol isothiocyanate has a molecular weight of 431.59 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-ethyl-4-[(6-methoxy-3-methyl-2H-1,3-benzothiazol-1-ium-2-yl)diazenyl]anilino]ethanol isothiocyanate is sourced from PubChem (CID 135832084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).