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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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).