3-[2-[[4-(dimethylamino)phenyl]diazenyl]-4-methyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid

C15H21N4O3S2+ — CID 87732574

IUPAC3-[2-[[4-(dimethylamino)phenyl]diazenyl]-4-methyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid
SMILESCc1csc(/N=N/c2ccc(N(C)C)cc2)[n+]1CCCS(=O)(=O)O
InChIInChI=1S/C15H20N4O3S2/c1-12-11-23-15(19(12)9-4-10-24(20,21)22)17-16-13-5-7-14(8-6-13)18(2)3/h5-8,11H,4,9-10H2,1-3H3/p+1
InChIKeyDVQVDXUZQUIBIR-UHFFFAOYSA-O
MW369.49 g/mol
LogP3.10
Rot. Bonds7

About 3-[2-[[4-(dimethylamino)phenyl]diazenyl]-4-methyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid

3-[2-[[4-(dimethylamino)phenyl]diazenyl]-4-methyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid (PubChem CID 87732574) has the molecular formula C15H21N4O3S2+ and a molecular weight of 369.49 g/mol. Its IUPAC name is 3-[2-[[4-(dimethylamino)phenyl]diazenyl]-4-methyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-[[4-(dimethylamino)phenyl]diazenyl]-4-methyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid
PubChem CID87732574
Molecular FormulaC15H21N4O3S2+
Molecular Weight369.49 g/mol
Exact Mass369.10
IUPAC Name3-[2-[[4-(dimethylamino)phenyl]diazenyl]-4-methyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid
SMILESCc1csc(/N=N/c2ccc(N(C)C)cc2)[n+]1CCCS(=O)(=O)O
InChIInChI=1S/C15H20N4O3S2/c1-12-11-23-15(19(12)9-4-10-24(20,21)22)17-16-13-5-7-14(8-6-13)18(2)3/h5-8,11H,4,9-10H2,1-3H3/p+1
InChIKeyDVQVDXUZQUIBIR-UHFFFAOYSA-O
XLogP3.10
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[5-[[4-(dimethylamino)phenyl]diazenyl]-1,2,4-thiadiazol-4-ium-4-yl]propane-1-sulfonic acid
CID 87732453
3-[3-[[4-(dimethylamino)phenyl]diazenyl]-1,2-oxazol-2-ium-2-yl]propane-1-sulfonic acid
CID 87732832
4-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid
CID 87731430
4-[3-[[4-(dimethylamino)phenyl]diazenyl]-1,2-oxazol-2-ium-2-yl]butane-1-sulfonic acid
CID 87731396
3-[2-[[4-(dimethylamino)phenyl]diazenyl]-5-methyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate
CID 87732445
3-[2-[[4-(dimethylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate
CID 87732812
4-[5-methyl-2-[[4-(methylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid
CID 89347117
3-[4-[[4-(dioctylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid
CID 86344000
3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
CID 15799742
N-benzyl-4-[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-methylaniline
CID 87610236
4-[(2,6-dimethyl-1-oxidopyridin-1-ium-4-yl)diazenyl]-N,N-dimethylaniline
CID 23806
4-[(3-butyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N,N-dimethylaniline
CID 20531309

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-(dimethylamino)phenyl]diazenyl]-4-methyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[2-[[4-(dimethylamino)phenyl]diazenyl]-4-methyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid (CID 87732574) is 3-[2-[[4-(dimethylamino)phenyl]diazenyl]-4-methyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-[[4-(dimethylamino)phenyl]diazenyl]-4-methyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-[[4-(dimethylamino)phenyl]diazenyl]-4-methyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid is Cc1csc(/N=N/c2ccc(N(C)C)cc2)[n+]1CCCS(=O)(=O)O.
What is the InChIKey of 3-[2-[[4-(dimethylamino)phenyl]diazenyl]-4-methyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid?
The InChIKey is DVQVDXUZQUIBIR-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H20N4O3S2/c1-12-11-23-15(19(12)9-4-10-24(20,21)22)17-16-13-5-7-14(8-6-13)18(2)3/h5-8,11H,4,9-10H2,1-3H3/p+1.
What are the key properties of 3-[2-[[4-(dimethylamino)phenyl]diazenyl]-4-methyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid?
3-[2-[[4-(dimethylamino)phenyl]diazenyl]-4-methyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid has a molecular weight of 369.49 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-(dimethylamino)phenyl]diazenyl]-4-methyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 87732574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).