4-(2-amino-4-phenyl-1,3-thiazol-3-ium-3-yl)butane-1-sulfonic acid

C13H17N2O3S2+ — CID 5029743

IUPAC4-(2-amino-4-phenyl-1,3-thiazol-3-ium-3-yl)butane-1-sulfonic acid
SMILESNc1scc(-c2ccccc2)[n+]1CCCCS(=O)(=O)O
InChIInChI=1S/C13H16N2O3S2/c14-13-15(8-4-5-9-20(16,17)18)12(10-19-13)11-6-2-1-3-7-11/h1-3,6-7,10,14H,4-5,8-9H2,(H,16,17,18)/p+1
InChIKeyVFZGPHSAGZJQBS-UHFFFAOYSA-O
MW313.42 g/mol
LogP1.95
Rot. Bonds6

About 4-(2-amino-4-phenyl-1,3-thiazol-3-ium-3-yl)butane-1-sulfonic acid

4-(2-amino-4-phenyl-1,3-thiazol-3-ium-3-yl)butane-1-sulfonic acid (PubChem CID 5029743) has the molecular formula C13H17N2O3S2+ and a molecular weight of 313.42 g/mol. Its IUPAC name is 4-(2-amino-4-phenyl-1,3-thiazol-3-ium-3-yl)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(2-amino-4-phenyl-1,3-thiazol-3-ium-3-yl)butane-1-sulfonic acid
PubChem CID5029743
Molecular FormulaC13H17N2O3S2+
Molecular Weight313.42 g/mol
Exact Mass313.07
IUPAC Name4-(2-amino-4-phenyl-1,3-thiazol-3-ium-3-yl)butane-1-sulfonic acid
SMILESNc1scc(-c2ccccc2)[n+]1CCCCS(=O)(=O)O
InChIInChI=1S/C13H16N2O3S2/c14-13-15(8-4-5-9-20(16,17)18)12(10-19-13)11-6-2-1-3-7-11/h1-3,6-7,10,14H,4-5,8-9H2,(H,16,17,18)/p+1
InChIKeyVFZGPHSAGZJQBS-UHFFFAOYSA-O
XLogP1.95
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 4-(2-amino-4-phenyl-1,3-thiazol-3-ium-3-yl)butane-1-sulfonic acid?
The IUPAC name of 4-(2-amino-4-phenyl-1,3-thiazol-3-ium-3-yl)butane-1-sulfonic acid (CID 5029743) is 4-(2-amino-4-phenyl-1,3-thiazol-3-ium-3-yl)butane-1-sulfonic acid.
What is the SMILES notation for 4-(2-amino-4-phenyl-1,3-thiazol-3-ium-3-yl)butane-1-sulfonic acid?
The canonical SMILES for 4-(2-amino-4-phenyl-1,3-thiazol-3-ium-3-yl)butane-1-sulfonic acid is Nc1scc(-c2ccccc2)[n+]1CCCCS(=O)(=O)O.
What is the InChIKey of 4-(2-amino-4-phenyl-1,3-thiazol-3-ium-3-yl)butane-1-sulfonic acid?
The InChIKey is VFZGPHSAGZJQBS-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H16N2O3S2/c14-13-15(8-4-5-9-20(16,17)18)12(10-19-13)11-6-2-1-3-7-11/h1-3,6-7,10,14H,4-5,8-9H2,(H,16,17,18)/p+1.
What are the key properties of 4-(2-amino-4-phenyl-1,3-thiazol-3-ium-3-yl)butane-1-sulfonic acid?
4-(2-amino-4-phenyl-1,3-thiazol-3-ium-3-yl)butane-1-sulfonic acid has a molecular weight of 313.42 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4-phenyl-1,3-thiazol-3-ium-3-yl)butane-1-sulfonic acid is sourced from PubChem (CID 5029743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).