2-[2-[[4-(dimethylamino)-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]acetic acid

C14H17N4O2S+ — CID 59327701

IUPAC2-[2-[[4-(dimethylamino)-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]acetic acid
SMILESCc1cc(N(C)C)ccc1/N=N/c1scc[n+]1CC(=O)O
InChIInChI=1S/C14H16N4O2S/c1-10-8-11(17(2)3)4-5-12(10)15-16-14-18(6-7-21-14)9-13(19)20/h4-8H,9H2,1-3H3/p+1
InChIKeyCXDVNGVHIMRIJM-UHFFFAOYSA-O
MW305.38 g/mol
LogP2.91
Rot. Bonds5

About 2-[2-[[4-(dimethylamino)-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]acetic acid

2-[2-[[4-(dimethylamino)-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]acetic acid (PubChem CID 59327701) has the molecular formula C14H17N4O2S+ and a molecular weight of 305.38 g/mol. Its IUPAC name is 2-[2-[[4-(dimethylamino)-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-(dimethylamino)-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]acetic acid
PubChem CID59327701
Molecular FormulaC14H17N4O2S+
Molecular Weight305.38 g/mol
Exact Mass305.11
IUPAC Name2-[2-[[4-(dimethylamino)-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]acetic acid
SMILESCc1cc(N(C)C)ccc1/N=N/c1scc[n+]1CC(=O)O
InChIInChI=1S/C14H16N4O2S/c1-10-8-11(17(2)3)4-5-12(10)15-16-14-18(6-7-21-14)9-13(19)20/h4-8H,9H2,1-3H3/p+1
InChIKeyCXDVNGVHIMRIJM-UHFFFAOYSA-O
XLogP2.91
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

methane;N,N,3-trimethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline
CID 159162434
N-benzyl-4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N,3-dimethylaniline
CID 59207781
2-[2-[[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]acetate
CID 87572921
4-[(1-ethylpyridin-1-ium-3-yl)diazenyl]-N,N,3-trimethylaniline
CID 18720653
3-[2-[2-[N-[2-[2-[2-(2,3-dihydroxypropoxy)ethoxy]ethoxy]ethyl]-3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethoxy]ethoxy]propane-1,2-diol
CID 59207801
2-[[4-[bis(2-methoxyethyl)amino]-2-methylphenyl]diazenyl]-3-methyl-1,3-thiazol-3-ium-4-carboxylic acid
CID 147368006
N-ethyl-3-methyl-N-[2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline
CID 59207762
3-[2-[[4-(dimethylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate
CID 87732812
N-[5-(diethylamino)-2-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]acetamide
CID 102191514
N,N,3-trimethyl-4-[(2,3,5,6-tetramethyl-4-nitrophenyl)diazenyl]aniline
CID 4296139
N,N-diethyl-3-methoxy-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline
CID 58992044
N,N'-bis[4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]-N,N'-dimethylpropane-1,3-diamine dichloride
CID 130422108

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(dimethylamino)-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]acetic acid?
The IUPAC name of 2-[2-[[4-(dimethylamino)-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]acetic acid (CID 59327701) is 2-[2-[[4-(dimethylamino)-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]acetic acid.
What is the SMILES notation for 2-[2-[[4-(dimethylamino)-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]acetic acid?
The canonical SMILES for 2-[2-[[4-(dimethylamino)-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]acetic acid is Cc1cc(N(C)C)ccc1/N=N/c1scc[n+]1CC(=O)O.
What is the InChIKey of 2-[2-[[4-(dimethylamino)-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]acetic acid?
The InChIKey is CXDVNGVHIMRIJM-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H16N4O2S/c1-10-8-11(17(2)3)4-5-12(10)15-16-14-18(6-7-21-14)9-13(19)20/h4-8H,9H2,1-3H3/p+1.
What are the key properties of 2-[2-[[4-(dimethylamino)-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]acetic acid?
2-[2-[[4-(dimethylamino)-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]acetic acid has a molecular weight of 305.38 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(dimethylamino)-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]acetic acid is sourced from PubChem (CID 59327701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).