3-[4-(1,3-benzothiazol-2-yldiazenyl)-N-ethyl-3-methylanilino]propyl methyl sulfate

C20H24N4O4S2 — CID 152909800

IUPAC3-[4-(1,3-benzothiazol-2-yldiazenyl)-N-ethyl-3-methylanilino]propyl methyl sulfate
SMILESCCN(CCCOS(=O)(=O)OC)c1ccc(/N=N/c2nc3ccccc3s2)c(C)c1
InChIInChI=1S/C20H24N4O4S2/c1-4-24(12-7-13-28-30(25,26)27-3)16-10-11-17(15(2)14-16)22-23-20-21-18-8-5-6-9-19(18)29-20/h5-6,8-11,14H,4,7,12-13H2,1-3H3/b23-22+
InChIKeyUGYWEUSTGINKDQ-GHVJWSGMSA-N
MW448.57 g/mol
LogP5.14
Rot. Bonds10

About 3-[4-(1,3-benzothiazol-2-yldiazenyl)-N-ethyl-3-methylanilino]propyl methyl sulfate

3-[4-(1,3-benzothiazol-2-yldiazenyl)-N-ethyl-3-methylanilino]propyl methyl sulfate (PubChem CID 152909800) has the molecular formula C20H24N4O4S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 3-[4-(1,3-benzothiazol-2-yldiazenyl)-N-ethyl-3-methylanilino]propyl methyl sulfate.

Molecular Properties

Compound Name3-[4-(1,3-benzothiazol-2-yldiazenyl)-N-ethyl-3-methylanilino]propyl methyl sulfate
PubChem CID152909800
Molecular FormulaC20H24N4O4S2
Molecular Weight448.57 g/mol
Exact Mass448.12
IUPAC Name3-[4-(1,3-benzothiazol-2-yldiazenyl)-N-ethyl-3-methylanilino]propyl methyl sulfate
SMILESCCN(CCCOS(=O)(=O)OC)c1ccc(/N=N/c2nc3ccccc3s2)c(C)c1
InChIInChI=1S/C20H24N4O4S2/c1-4-24(12-7-13-28-30(25,26)27-3)16-10-11-17(15(2)14-16)22-23-20-21-18-8-5-6-9-19(18)29-20/h5-6,8-11,14H,4,7,12-13H2,1-3H3/b23-22+
InChIKeyUGYWEUSTGINKDQ-GHVJWSGMSA-N
XLogP5.14
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 55.14
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

3-[N-ethyl-3-methyl-4-(1H-1,2,4-triazol-5-yldiazenyl)anilino]propyl methyl sulfate
CID 162055077
N-(2-chloroethyl)-N-ethyl-3-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]aniline
CID 71439054
4-[(6-bromo-1,3-benzothiazol-2-yl)diazenyl]-3-methyl-N,N-dipropylaniline
CID 18737351
2-[N,3-dimethyl-4-(1,2,4-thiadiazol-5-yldiazenyl)anilino]ethyl methyl sulfate
CID 160582178
sodium 3-[N-ethyl-3-methyl-4-[(4-phenyldiazenylphenyl)diazenyl]anilino]propane-1-sulfonate
CID 23688964
benzyl-[2-[N-ethyl-3-methyl-4-[(3-phenyl-1,2,4-thiadiazol-5-yl)diazenyl]anilino]ethyl]-dimethylazanium;methyl sulfate
CID 11970477
4-(1,3-benzothiazol-2-yldiazenyl)-N-ethyl-N-methylaniline
CID 163643929
methyl 2-[N-ethyl-3-methyl-4-(methyldiazenyl)anilino]ethanesulfonate
CID 23382176
3-[4-[(5,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethyl-3-methylanilino]propanenitrile
CID 165341189
bis[2-[N-ethyl-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethyl] sulfate
CID 90355897
4-[[4-[(5,6-dimethyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]diazenyl]-N,N-diethylaniline
CID 168747254
N-benzyl-N-ethyl-3-methyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline;methyl sulfate
CID 87611479

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzothiazol-2-yldiazenyl)-N-ethyl-3-methylanilino]propyl methyl sulfate?
The IUPAC name of 3-[4-(1,3-benzothiazol-2-yldiazenyl)-N-ethyl-3-methylanilino]propyl methyl sulfate (CID 152909800) is 3-[4-(1,3-benzothiazol-2-yldiazenyl)-N-ethyl-3-methylanilino]propyl methyl sulfate.
What is the SMILES notation for 3-[4-(1,3-benzothiazol-2-yldiazenyl)-N-ethyl-3-methylanilino]propyl methyl sulfate?
The canonical SMILES for 3-[4-(1,3-benzothiazol-2-yldiazenyl)-N-ethyl-3-methylanilino]propyl methyl sulfate is CCN(CCCOS(=O)(=O)OC)c1ccc(/N=N/c2nc3ccccc3s2)c(C)c1.
What is the InChIKey of 3-[4-(1,3-benzothiazol-2-yldiazenyl)-N-ethyl-3-methylanilino]propyl methyl sulfate?
The InChIKey is UGYWEUSTGINKDQ-GHVJWSGMSA-N. The full InChI is InChI=1S/C20H24N4O4S2/c1-4-24(12-7-13-28-30(25,26)27-3)16-10-11-17(15(2)14-16)22-23-20-21-18-8-5-6-9-19(18)29-20/h5-6,8-11,14H,4,7,12-13H2,1-3H3/b23-22+.
What are the key properties of 3-[4-(1,3-benzothiazol-2-yldiazenyl)-N-ethyl-3-methylanilino]propyl methyl sulfate?
3-[4-(1,3-benzothiazol-2-yldiazenyl)-N-ethyl-3-methylanilino]propyl methyl sulfate has a molecular weight of 448.57 g/mol, XLogP of 5.14, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzothiazol-2-yldiazenyl)-N-ethyl-3-methylanilino]propyl methyl sulfate is sourced from PubChem (CID 152909800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).