N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-(imidazole-1-carbonyl)thiophene-3-sulfonamide

C12H9BrN4O4S2 — CID 10788100

IUPACN-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-(imidazole-1-carbonyl)thiophene-3-sulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccsc2C(=O)n2ccnc2)c1Br
InChIInChI=1S/C12H9BrN4O4S2/c1-7-9(13)11(21-15-7)16-23(19,20)8-2-5-22-10(8)12(18)17-4-3-14-6-17/h2-6,16H,1H3
InChIKeyHZVQHMJSFKDHMP-UHFFFAOYSA-N
MW417.27 g/mol
LogP2.49
Rot. Bonds4

About N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-(imidazole-1-carbonyl)thiophene-3-sulfonamide

N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-(imidazole-1-carbonyl)thiophene-3-sulfonamide (PubChem CID 10788100) has the molecular formula C12H9BrN4O4S2 and a molecular weight of 417.27 g/mol. Its IUPAC name is N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-(imidazole-1-carbonyl)thiophene-3-sulfonamide.

Molecular Properties

Compound NameN-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-(imidazole-1-carbonyl)thiophene-3-sulfonamide
PubChem CID10788100
Molecular FormulaC12H9BrN4O4S2
Molecular Weight417.27 g/mol
Exact Mass415.92
IUPAC NameN-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-(imidazole-1-carbonyl)thiophene-3-sulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccsc2C(=O)n2ccnc2)c1Br
InChIInChI=1S/C12H9BrN4O4S2/c1-7-9(13)11(21-15-7)16-23(19,20)8-2-5-22-10(8)12(18)17-4-3-14-6-17/h2-6,16H,1H3
InChIKeyHZVQHMJSFKDHMP-UHFFFAOYSA-N
XLogP2.49
TPSA107.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.27
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-(imidazole-1-carbonyl)thiophene-3-sulfonamide?
The IUPAC name of N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-(imidazole-1-carbonyl)thiophene-3-sulfonamide (CID 10788100) is N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-(imidazole-1-carbonyl)thiophene-3-sulfonamide.
What is the SMILES notation for N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-(imidazole-1-carbonyl)thiophene-3-sulfonamide?
The canonical SMILES for N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-(imidazole-1-carbonyl)thiophene-3-sulfonamide is Cc1noc(NS(=O)(=O)c2ccsc2C(=O)n2ccnc2)c1Br.
What is the InChIKey of N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-(imidazole-1-carbonyl)thiophene-3-sulfonamide?
The InChIKey is HZVQHMJSFKDHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4O4S2/c1-7-9(13)11(21-15-7)16-23(19,20)8-2-5-22-10(8)12(18)17-4-3-14-6-17/h2-6,16H,1H3.
What are the key properties of N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-(imidazole-1-carbonyl)thiophene-3-sulfonamide?
N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-(imidazole-1-carbonyl)thiophene-3-sulfonamide has a molecular weight of 417.27 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-2-(imidazole-1-carbonyl)thiophene-3-sulfonamide is sourced from PubChem (CID 10788100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).