phenyl 4-bromo-2-(4-methylphenyl)sulfonyl-1,3-thiazole-5-carboxylate

C17H12BrNO4S2 — CID 26597882

IUPACphenyl 4-bromo-2-(4-methylphenyl)sulfonyl-1,3-thiazole-5-carboxylate
SMILESCc1ccc(S(=O)(=O)c2nc(Br)c(C(=O)Oc3ccccc3)s2)cc1
InChIInChI=1S/C17H12BrNO4S2/c1-11-7-9-13(10-8-11)25(21,22)17-19-15(18)14(24-17)16(20)23-12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyDMLXNLISPLZBMJ-UHFFFAOYSA-N
MW438.32 g/mol
LogP4.27
Rot. Bonds4

About phenyl 4-bromo-2-(4-methylphenyl)sulfonyl-1,3-thiazole-5-carboxylate

phenyl 4-bromo-2-(4-methylphenyl)sulfonyl-1,3-thiazole-5-carboxylate (PubChem CID 26597882) has the molecular formula C17H12BrNO4S2 and a molecular weight of 438.32 g/mol. Its IUPAC name is phenyl 4-bromo-2-(4-methylphenyl)sulfonyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namephenyl 4-bromo-2-(4-methylphenyl)sulfonyl-1,3-thiazole-5-carboxylate
PubChem CID26597882
Molecular FormulaC17H12BrNO4S2
Molecular Weight438.32 g/mol
Exact Mass436.94
IUPAC Namephenyl 4-bromo-2-(4-methylphenyl)sulfonyl-1,3-thiazole-5-carboxylate
SMILESCc1ccc(S(=O)(=O)c2nc(Br)c(C(=O)Oc3ccccc3)s2)cc1
InChIInChI=1S/C17H12BrNO4S2/c1-11-7-9-13(10-8-11)25(21,22)17-19-15(18)14(24-17)16(20)23-12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyDMLXNLISPLZBMJ-UHFFFAOYSA-N
XLogP4.27
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.32
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 4-bromo-2-(4-methylphenyl)sulfonyl-1,3-thiazole-5-carboxylate?
The IUPAC name of phenyl 4-bromo-2-(4-methylphenyl)sulfonyl-1,3-thiazole-5-carboxylate (CID 26597882) is phenyl 4-bromo-2-(4-methylphenyl)sulfonyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for phenyl 4-bromo-2-(4-methylphenyl)sulfonyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for phenyl 4-bromo-2-(4-methylphenyl)sulfonyl-1,3-thiazole-5-carboxylate is Cc1ccc(S(=O)(=O)c2nc(Br)c(C(=O)Oc3ccccc3)s2)cc1.
What is the InChIKey of phenyl 4-bromo-2-(4-methylphenyl)sulfonyl-1,3-thiazole-5-carboxylate?
The InChIKey is DMLXNLISPLZBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO4S2/c1-11-7-9-13(10-8-11)25(21,22)17-19-15(18)14(24-17)16(20)23-12-5-3-2-4-6-12/h2-10H,1H3.
What are the key properties of phenyl 4-bromo-2-(4-methylphenyl)sulfonyl-1,3-thiazole-5-carboxylate?
phenyl 4-bromo-2-(4-methylphenyl)sulfonyl-1,3-thiazole-5-carboxylate has a molecular weight of 438.32 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-bromo-2-(4-methylphenyl)sulfonyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 26597882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).