(2-methylphenyl) 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate

C16H13BrN2O5S2 — CID 22998438

IUPAC(2-methylphenyl) 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate
SMILESCc1ccccc1OC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Br
InChIInChI=1S/C16H13BrN2O5S2/c1-9-5-3-4-6-11(9)23-16(20)14-12(7-8-25-14)26(21,22)19-15-13(17)10(2)18-24-15/h3-8,19H,1-2H3
InChIKeyUPDYWJFNCPAYLH-UHFFFAOYSA-N
MW457.33 g/mol
LogP4.14
Rot. Bonds5

About (2-methylphenyl) 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate

(2-methylphenyl) 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate (PubChem CID 22998438) has the molecular formula C16H13BrN2O5S2 and a molecular weight of 457.33 g/mol. Its IUPAC name is (2-methylphenyl) 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Name(2-methylphenyl) 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate
PubChem CID22998438
Molecular FormulaC16H13BrN2O5S2
Molecular Weight457.33 g/mol
Exact Mass455.94
IUPAC Name(2-methylphenyl) 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate
SMILESCc1ccccc1OC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Br
InChIInChI=1S/C16H13BrN2O5S2/c1-9-5-3-4-6-11(9)23-16(20)14-12(7-8-25-14)26(21,22)19-15-13(17)10(2)18-24-15/h3-8,19H,1-2H3
InChIKeyUPDYWJFNCPAYLH-UHFFFAOYSA-N
XLogP4.14
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.33
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (2-methylphenyl) 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate?
The IUPAC name of (2-methylphenyl) 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate (CID 22998438) is (2-methylphenyl) 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate.
What is the SMILES notation for (2-methylphenyl) 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate?
The canonical SMILES for (2-methylphenyl) 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate is Cc1ccccc1OC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Br.
What is the InChIKey of (2-methylphenyl) 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate?
The InChIKey is UPDYWJFNCPAYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O5S2/c1-9-5-3-4-6-11(9)23-16(20)14-12(7-8-25-14)26(21,22)19-15-13(17)10(2)18-24-15/h3-8,19H,1-2H3.
What are the key properties of (2-methylphenyl) 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate?
(2-methylphenyl) 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate has a molecular weight of 457.33 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 22998438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).