4-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate

C23H28N4O3S2 — CID 87732626

IUPAC4-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate
SMILESCCN(Cc1ccccc1)c1ccc(/N=N/c2scc[n+]2CCCCS(=O)(=O)[O-])c(C)c1
InChIInChI=1S/C23H28N4O3S2/c1-3-26(18-20-9-5-4-6-10-20)21-11-12-22(19(2)17-21)24-25-23-27(14-15-31-23)13-7-8-16-32(28,29)30/h4-6,9-12,14-15,17H,3,7-8,13,16,18H2,1-2H3
InChIKeyMFKUCAYVTSJFLY-UHFFFAOYSA-N
MW472.64 g/mol
LogP5.11
Rot. Bonds11

About 4-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate

4-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate (PubChem CID 87732626) has the molecular formula C23H28N4O3S2 and a molecular weight of 472.64 g/mol. Its IUPAC name is 4-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate.

Molecular Properties

Compound Name4-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate
PubChem CID87732626
Molecular FormulaC23H28N4O3S2
Molecular Weight472.64 g/mol
Exact Mass472.16
IUPAC Name4-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate
SMILESCCN(Cc1ccccc1)c1ccc(/N=N/c2scc[n+]2CCCCS(=O)(=O)[O-])c(C)c1
InChIInChI=1S/C23H28N4O3S2/c1-3-26(18-20-9-5-4-6-10-20)21-11-12-22(19(2)17-21)24-25-23-27(14-15-31-23)13-7-8-16-32(28,29)30/h4-6,9-12,14-15,17H,3,7-8,13,16,18H2,1-2H3
InChIKeyMFKUCAYVTSJFLY-UHFFFAOYSA-N
XLogP5.11
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.64
LogP ≤ 55.11
H-Bond Donors ≤ 50
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(p-Tolyl)-3-[4-(thiazol-2-ylsulfamoyl)phenyl]thiourea
CID 44582824
N-[[4-(diethylamino)phenyl]methyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 71624177
1-(1-phenylethyl)-N-(1,3-thiazol-2-yl)-2,3-dihydroindole-5-sulfonamide
CID 155527234
4-(benzylamino)-N-thiazol-2-yl-benzenesulfonamide
CID 487903
4-[(2-aminophenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 70701446
4-[[(1S)-1-phenylpropyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134586447
Thiazolium, 3-methyl-2-[2-[4-[methyl(phenylmethyl)amino]phenyl]diazenyl]-, methyl sulfate (1:1)
CID 172727
Thiazolium, 3-methyl-2-[2-[4-[methyl(phenylmethyl)amino]phenyl]diazenyl]-, chloride (1:1)
CID 175172
N-benzyl-N-phenyl-1,3-thiazol-2-amine
CID 66835487
Benzenamine, N,N-diethyl-3-methyl-4-(2-thiazolylazo)-
CID 116815
N-benzyl-N-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline
CID 172728
N-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-phenylaniline
CID 16205154

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate?
The IUPAC name of 4-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate (CID 87732626) is 4-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate.
What is the SMILES notation for 4-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate?
The canonical SMILES for 4-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate is CCN(Cc1ccccc1)c1ccc(/N=N/c2scc[n+]2CCCCS(=O)(=O)[O-])c(C)c1.
What is the InChIKey of 4-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate?
The InChIKey is MFKUCAYVTSJFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S2/c1-3-26(18-20-9-5-4-6-10-20)21-11-12-22(19(2)17-21)24-25-23-27(14-15-31-23)13-7-8-16-32(28,29)30/h4-6,9-12,14-15,17H,3,7-8,13,16,18H2,1-2H3.
What are the key properties of 4-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate?
4-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate has a molecular weight of 472.64 g/mol, XLogP of 5.11, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate is sourced from PubChem (CID 87732626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).