1,3-benzodioxol-5-yl 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate;di(imidazol-1-yl)methanone

C23H17BrN6O8S2 — CID 158312027

IUPAC1,3-benzodioxol-5-yl 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate;di(imidazol-1-yl)methanone
SMILESCc1noc(NS(=O)(=O)c2ccsc2C(=O)Oc2ccc3c(c2)OCO3)c1Br.O=C(n1ccnc1)n1ccnc1
InChIInChI=1S/C16H11BrN2O7S2.C7H6N4O/c1-8-13(17)15(26-18-8)19-28(21,22)12-4-5-27-14(12)16(20)25-9-2-3-10-11(6-9)24-7-23-10;12-7(10-3-1-8-5-10)11-4-2-9-6-11/h2-6,19H,7H2,1H3;1-6H
InChIKeyGNUGTHCQJCOKRF-UHFFFAOYSA-N
MW649.46 g/mol
LogP4.15
Rot. Bonds5

About 1,3-benzodioxol-5-yl 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate;di(imidazol-1-yl)methanone

1,3-benzodioxol-5-yl 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate;di(imidazol-1-yl)methanone (PubChem CID 158312027) has the molecular formula C23H17BrN6O8S2 and a molecular weight of 649.46 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate;di(imidazol-1-yl)methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate;di(imidazol-1-yl)methanone
PubChem CID158312027
Molecular FormulaC23H17BrN6O8S2
Molecular Weight649.46 g/mol
Exact Mass647.97
IUPAC Name1,3-benzodioxol-5-yl 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate;di(imidazol-1-yl)methanone
SMILESCc1noc(NS(=O)(=O)c2ccsc2C(=O)Oc2ccc3c(c2)OCO3)c1Br.O=C(n1ccnc1)n1ccnc1
InChIInChI=1S/C16H11BrN2O7S2.C7H6N4O/c1-8-13(17)15(26-18-8)19-28(21,22)12-4-5-27-14(12)16(20)25-9-2-3-10-11(6-9)24-7-23-10;12-7(10-3-1-8-5-10)11-4-2-9-6-11/h2-6,19H,7H2,1H3;1-6H
InChIKeyGNUGTHCQJCOKRF-UHFFFAOYSA-N
XLogP4.15
TPSA169.67 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.46
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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 1,3-benzodioxol-5-yl 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate;di(imidazol-1-yl)methanone?
The IUPAC name of 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) is 1,3-benzodioxol-5-yl 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate;di(imidazol-1-yl)methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate;di(imidazol-1-yl)methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate;di(imidazol-1-yl)methanone is Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Oc2ccc3c(c2)OCO3)c1Br.O=C(n1ccnc1)n1ccnc1.
What is the InChIKey of 1,3-benzodioxol-5-yl 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate;di(imidazol-1-yl)methanone?
The InChIKey is GNUGTHCQJCOKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2O7S2.C7H6N4O/c1-8-13(17)15(26-18-8)19-28(21,22)12-4-5-27-14(12)16(20)25-9-2-3-10-11(6-9)24-7-23-10;12-7(10-3-1-8-5-10)11-4-2-9-6-11/h2-6,19H,7H2,1H3;1-6H.
What are the key properties of 1,3-benzodioxol-5-yl 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate;di(imidazol-1-yl)methanone?
1,3-benzodioxol-5-yl 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate;di(imidazol-1-yl)methanone has a molecular weight of 649.46 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl 3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxylate;di(imidazol-1-yl)methanone is sourced from PubChem (CID 158312027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).