(2,4-dimethylphenyl) 5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfonate

C16H15NO3S3 — CID 2795743

IUPAC(2,4-dimethylphenyl) 5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfonate
SMILESCc1ccc(OS(=O)(=O)c2ccc(-c3csc(C)n3)s2)c(C)c1
InChIInChI=1S/C16H15NO3S3/c1-10-4-5-14(11(2)8-10)20-23(18,19)16-7-6-15(22-16)13-9-21-12(3)17-13/h4-9H,1-3H3
InChIKeyJCOXQIKANZNKGY-UHFFFAOYSA-N
MW365.50 g/mol
LogP4.56
Rot. Bonds4

About (2,4-dimethylphenyl) 5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfonate

(2,4-dimethylphenyl) 5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfonate (PubChem CID 2795743) has the molecular formula C16H15NO3S3 and a molecular weight of 365.50 g/mol. Its IUPAC name is (2,4-dimethylphenyl) 5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfonate.

Molecular Properties

Compound Name(2,4-dimethylphenyl) 5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfonate
PubChem CID2795743
Molecular FormulaC16H15NO3S3
Molecular Weight365.50 g/mol
Exact Mass365.02
IUPAC Name(2,4-dimethylphenyl) 5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfonate
SMILESCc1ccc(OS(=O)(=O)c2ccc(-c3csc(C)n3)s2)c(C)c1
InChIInChI=1S/C16H15NO3S3/c1-10-4-5-14(11(2)8-10)20-23(18,19)16-7-6-15(22-16)13-9-21-12(3)17-13/h4-9H,1-3H3
InChIKeyJCOXQIKANZNKGY-UHFFFAOYSA-N
XLogP4.56
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl) 5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfonate?
The IUPAC name of (2,4-dimethylphenyl) 5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfonate (CID 2795743) is (2,4-dimethylphenyl) 5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfonate.
What is the SMILES notation for (2,4-dimethylphenyl) 5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfonate?
The canonical SMILES for (2,4-dimethylphenyl) 5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfonate is Cc1ccc(OS(=O)(=O)c2ccc(-c3csc(C)n3)s2)c(C)c1.
What is the InChIKey of (2,4-dimethylphenyl) 5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfonate?
The InChIKey is JCOXQIKANZNKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S3/c1-10-4-5-14(11(2)8-10)20-23(18,19)16-7-6-15(22-16)13-9-21-12(3)17-13/h4-9H,1-3H3.
What are the key properties of (2,4-dimethylphenyl) 5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfonate?
(2,4-dimethylphenyl) 5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfonate has a molecular weight of 365.50 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl) 5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfonate is sourced from PubChem (CID 2795743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).