2-[N-(2-acetyloxyethyl)-4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]anilino]ethyl acetate

C21H20Cl2N4O4S — CID 14008825

IUPAC2-[N-(2-acetyloxyethyl)-4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]anilino]ethyl acetate
SMILESCC(=O)OCCN(CCOC(C)=O)c1ccc(/N=N/c2nc3ccc(Cl)c(Cl)c3s2)cc1
InChIInChI=1S/C21H20Cl2N4O4S/c1-13(28)30-11-9-27(10-12-31-14(2)29)16-5-3-15(4-6-16)25-26-21-24-18-8-7-17(22)19(23)20(18)32-21/h3-8H,9-12H2,1-2H3/b26-25+
InChIKeyRSVMMTFLMYFVLS-OCEACIFDSA-N
MW495.39 g/mol
LogP5.95
Rot. Bonds9

About 2-[N-(2-acetyloxyethyl)-4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]anilino]ethyl acetate

2-[N-(2-acetyloxyethyl)-4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]anilino]ethyl acetate (PubChem CID 14008825) has the molecular formula C21H20Cl2N4O4S and a molecular weight of 495.39 g/mol. Its IUPAC name is 2-[N-(2-acetyloxyethyl)-4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]anilino]ethyl acetate.

Molecular Properties

Compound Name2-[N-(2-acetyloxyethyl)-4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]anilino]ethyl acetate
PubChem CID14008825
Molecular FormulaC21H20Cl2N4O4S
Molecular Weight495.39 g/mol
Exact Mass494.06
IUPAC Name2-[N-(2-acetyloxyethyl)-4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]anilino]ethyl acetate
SMILESCC(=O)OCCN(CCOC(C)=O)c1ccc(/N=N/c2nc3ccc(Cl)c(Cl)c3s2)cc1
InChIInChI=1S/C21H20Cl2N4O4S/c1-13(28)30-11-9-27(10-12-31-14(2)29)16-5-3-15(4-6-16)25-26-21-24-18-8-7-17(22)19(23)20(18)32-21/h3-8H,9-12H2,1-2H3/b26-25+
InChIKeyRSVMMTFLMYFVLS-OCEACIFDSA-N
XLogP5.95
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.39
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-acetyloxyethyl)-4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]anilino]ethyl acetate?
The IUPAC name of 2-[N-(2-acetyloxyethyl)-4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]anilino]ethyl acetate (CID 14008825) is 2-[N-(2-acetyloxyethyl)-4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]anilino]ethyl acetate.
What is the SMILES notation for 2-[N-(2-acetyloxyethyl)-4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]anilino]ethyl acetate?
The canonical SMILES for 2-[N-(2-acetyloxyethyl)-4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]anilino]ethyl acetate is CC(=O)OCCN(CCOC(C)=O)c1ccc(/N=N/c2nc3ccc(Cl)c(Cl)c3s2)cc1.
What is the InChIKey of 2-[N-(2-acetyloxyethyl)-4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]anilino]ethyl acetate?
The InChIKey is RSVMMTFLMYFVLS-OCEACIFDSA-N. The full InChI is InChI=1S/C21H20Cl2N4O4S/c1-13(28)30-11-9-27(10-12-31-14(2)29)16-5-3-15(4-6-16)25-26-21-24-18-8-7-17(22)19(23)20(18)32-21/h3-8H,9-12H2,1-2H3/b26-25+.
What are the key properties of 2-[N-(2-acetyloxyethyl)-4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]anilino]ethyl acetate?
2-[N-(2-acetyloxyethyl)-4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]anilino]ethyl acetate has a molecular weight of 495.39 g/mol, XLogP of 5.95, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-acetyloxyethyl)-4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]anilino]ethyl acetate is sourced from PubChem (CID 14008825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).