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

C16H13BrN2O5S2 — CID 23445317

IUPAC(3-methylphenyl) 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate
SMILESCc1cccc(OC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Br)c1
InChIInChI=1S/C16H13BrN2O5S2/c1-9-4-3-5-11(8-9)23-16(20)14-12(6-7-25-14)26(21,22)19-15-13(17)10(2)18-24-15/h3-8,19H,1-2H3
InChIKeyPFFISQSGKLUPSY-UHFFFAOYSA-N
MW457.33 g/mol
LogP4.14
Rot. Bonds5

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

(3-methylphenyl) 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate (PubChem CID 23445317) has the molecular formula C16H13BrN2O5S2 and a molecular weight of 457.33 g/mol. Its IUPAC name is (3-methylphenyl) 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Name(3-methylphenyl) 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate
PubChem CID23445317
Molecular FormulaC16H13BrN2O5S2
Molecular Weight457.33 g/mol
Exact Mass455.94
IUPAC Name(3-methylphenyl) 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate
SMILESCc1cccc(OC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Br)c1
InChIInChI=1S/C16H13BrN2O5S2/c1-9-4-3-5-11(8-9)23-16(20)14-12(6-7-25-14)26(21,22)19-15-13(17)10(2)18-24-15/h3-8,19H,1-2H3
InChIKeyPFFISQSGKLUPSY-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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Related Compounds

[3-(dimethylamino)phenyl] 3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate
CID 23445293
1,3-benzodioxol-5-yl 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate;di(imidazol-1-yl)methanone
CID 158312027
methyl 3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate
CID 10615322
N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-(imidazole-1-carbonyl)thiophene-3-sulfonamide
CID 10788100
3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(4-propan-2-ylphenyl)thiophene-2-carboxamide
CID 10672494
N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-[(2,4-dimethylphenoxy)methyl]thiophene-3-sulfonamide
CID 23445379
3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(4-butylphenyl)thiophene-2-carboxamide
CID 10577255
N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-(2-phenylethenyl)thiophene-3-sulfonamide
CID 54011826
N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2,3-dichlorobenzenesulfonamide
CID 18617376
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[(3-methoxyanilino)methyl]thiophene-3-sulfonamide
CID 23445415
N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-5-thiophen-2-ylfuran-2-sulfonamide
CID 174364946
3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(2,4,6-trimethylphenyl)thiophene-2-carboxamide
CID 70060324

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate?
The IUPAC name of (3-methylphenyl) 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate (CID 23445317) is (3-methylphenyl) 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate.
What is the SMILES notation for (3-methylphenyl) 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate?
The canonical SMILES for (3-methylphenyl) 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate is Cc1cccc(OC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Br)c1.
What is the InChIKey of (3-methylphenyl) 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate?
The InChIKey is PFFISQSGKLUPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O5S2/c1-9-4-3-5-11(8-9)23-16(20)14-12(6-7-25-14)26(21,22)19-15-13(17)10(2)18-24-15/h3-8,19H,1-2H3.
What are the key properties of (3-methylphenyl) 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate?
(3-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 (3-methylphenyl) 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 23445317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).