4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonic acid

C10H9NO3S2 — CID 118293667

IUPAC4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonic acid
SMILESCc1nc(-c2ccc(S(=O)(=O)O)cc2)cs1
InChIInChI=1S/C10H9NO3S2/c1-7-11-10(6-15-7)8-2-4-9(5-3-8)16(12,13)14/h2-6H,1H3,(H,12,13,14)
InChIKeyFRPFRFQREXMXTQ-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.37
Rot. Bonds2

About 4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonic acid

4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonic acid (PubChem CID 118293667) has the molecular formula C10H9NO3S2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonic acid
PubChem CID118293667
Molecular FormulaC10H9NO3S2
Molecular Weight255.32 g/mol
Exact Mass255.00
IUPAC Name4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonic acid
SMILESCc1nc(-c2ccc(S(=O)(=O)O)cc2)cs1
InChIInChI=1S/C10H9NO3S2/c1-7-11-10(6-15-7)8-2-4-9(5-3-8)16(12,13)14/h2-6H,1H3,(H,12,13,14)
InChIKeyFRPFRFQREXMXTQ-UHFFFAOYSA-N
XLogP2.37
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide
CID 43173625
4-(2-amino-1,3-thiazol-4-yl)benzenesulfonic acid
CID 88812082
N-methyl-4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide
CID 134350753
2-methyl-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazole
CID 5121126
2-methyl-4-[4-(sulfamoylamino)phenyl]-1,3-thiazole
CID 112573169
N-hydroxy-4-(2-methyl-1,3-thiazol-4-yl)benzamide
CID 167927329
4-(4-ethylphenyl)-2-methyl-1,3-thiazole
CID 19240269
4-ethylbenzenesulfonic acid;2-methylsulfanyl-4-phenyl-1,3-thiazole
CID 87614230
2-methyl-4-(4-methylsulfanylphenyl)-1,3-thiazole
CID 116967862
3-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfamoyl]benzoic acid
CID 8841398
5-(ethylsulfamoyl)-2-methyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 27167610
3-[4-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfamoyl]phenyl]propanoate
CID 8841474

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonic acid?
The IUPAC name of 4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonic acid (CID 118293667) is 4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonic acid.
What is the SMILES notation for 4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonic acid?
The canonical SMILES for 4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonic acid is Cc1nc(-c2ccc(S(=O)(=O)O)cc2)cs1.
What is the InChIKey of 4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonic acid?
The InChIKey is FRPFRFQREXMXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3S2/c1-7-11-10(6-15-7)8-2-4-9(5-3-8)16(12,13)14/h2-6H,1H3,(H,12,13,14).
What are the key properties of 4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonic acid?
4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonic acid has a molecular weight of 255.32 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonic acid is sourced from PubChem (CID 118293667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).