3-[2-[[4-(dimethylamino)phenyl]diazenyl]-5-methyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate

C15H20N4O3S2 — CID 87732445

IUPAC3-[2-[[4-(dimethylamino)phenyl]diazenyl]-5-methyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate
SMILESCc1c[n+](CCCS(=O)(=O)[O-])c(/N=N/c2ccc(N(C)C)cc2)s1
InChIInChI=1S/C15H20N4O3S2/c1-12-11-19(9-4-10-24(20,21)22)15(23-12)17-16-13-5-7-14(8-6-13)18(2)3/h5-8,11H,4,9-10H2,1-3H3
InChIKeyIDWHCWIQAWPLEG-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.76
Rot. Bonds7

About 3-[2-[[4-(dimethylamino)phenyl]diazenyl]-5-methyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate

3-[2-[[4-(dimethylamino)phenyl]diazenyl]-5-methyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate (PubChem CID 87732445) has the molecular formula C15H20N4O3S2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 3-[2-[[4-(dimethylamino)phenyl]diazenyl]-5-methyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[2-[[4-(dimethylamino)phenyl]diazenyl]-5-methyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate
PubChem CID87732445
Molecular FormulaC15H20N4O3S2
Molecular Weight368.48 g/mol
Exact Mass368.10
IUPAC Name3-[2-[[4-(dimethylamino)phenyl]diazenyl]-5-methyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate
SMILESCc1c[n+](CCCS(=O)(=O)[O-])c(/N=N/c2ccc(N(C)C)cc2)s1
InChIInChI=1S/C15H20N4O3S2/c1-12-11-19(9-4-10-24(20,21)22)15(23-12)17-16-13-5-7-14(8-6-13)18(2)3/h5-8,11H,4,9-10H2,1-3H3
InChIKeyIDWHCWIQAWPLEG-UHFFFAOYSA-N
XLogP2.76
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.76
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': '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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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-(dimethylamino)phenyl]diazenyl]-5-methyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate?
The IUPAC name of 3-[2-[[4-(dimethylamino)phenyl]diazenyl]-5-methyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate (CID 87732445) is 3-[2-[[4-(dimethylamino)phenyl]diazenyl]-5-methyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[2-[[4-(dimethylamino)phenyl]diazenyl]-5-methyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate?
The canonical SMILES for 3-[2-[[4-(dimethylamino)phenyl]diazenyl]-5-methyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate is Cc1c[n+](CCCS(=O)(=O)[O-])c(/N=N/c2ccc(N(C)C)cc2)s1.
What is the InChIKey of 3-[2-[[4-(dimethylamino)phenyl]diazenyl]-5-methyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate?
The InChIKey is IDWHCWIQAWPLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3S2/c1-12-11-19(9-4-10-24(20,21)22)15(23-12)17-16-13-5-7-14(8-6-13)18(2)3/h5-8,11H,4,9-10H2,1-3H3.
What are the key properties of 3-[2-[[4-(dimethylamino)phenyl]diazenyl]-5-methyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate?
3-[2-[[4-(dimethylamino)phenyl]diazenyl]-5-methyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate has a molecular weight of 368.48 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-(dimethylamino)phenyl]diazenyl]-5-methyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate is sourced from PubChem (CID 87732445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).