N'-(5-bromothiophene-2-carbonyl)-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide

C16H10BrClFN3O3S — CID 26310236

IUPACN'-(5-bromothiophene-2-carbonyl)-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)NNC(=O)c1ccc(Br)s1
InChIInChI=1S/C16H10BrClFN3O3S/c1-7-12(14(22-25-7)13-8(18)3-2-4-9(13)19)16(24)21-20-15(23)10-5-6-11(17)26-10/h2-6H,1H3,(H,20,23)(H,21,24)
InChIKeyRDKOALQNUYAAHP-UHFFFAOYSA-N
MW458.70 g/mol
LogP4.34
Rot. Bonds3

About N'-(5-bromothiophene-2-carbonyl)-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide

N'-(5-bromothiophene-2-carbonyl)-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide (PubChem CID 26310236) has the molecular formula C16H10BrClFN3O3S and a molecular weight of 458.70 g/mol. Its IUPAC name is N'-(5-bromothiophene-2-carbonyl)-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide.

Molecular Properties

Compound NameN'-(5-bromothiophene-2-carbonyl)-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide
PubChem CID26310236
Molecular FormulaC16H10BrClFN3O3S
Molecular Weight458.70 g/mol
Exact Mass456.93
IUPAC NameN'-(5-bromothiophene-2-carbonyl)-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)NNC(=O)c1ccc(Br)s1
InChIInChI=1S/C16H10BrClFN3O3S/c1-7-12(14(22-25-7)13-8(18)3-2-4-9(13)19)16(24)21-20-15(23)10-5-6-11(17)26-10/h2-6H,1H3,(H,20,23)(H,21,24)
InChIKeyRDKOALQNUYAAHP-UHFFFAOYSA-N
XLogP4.34
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.70
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(5-bromothiophene-2-carbonyl)-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide?
The IUPAC name of N'-(5-bromothiophene-2-carbonyl)-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide (CID 26310236) is N'-(5-bromothiophene-2-carbonyl)-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide.
What is the SMILES notation for N'-(5-bromothiophene-2-carbonyl)-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide?
The canonical SMILES for N'-(5-bromothiophene-2-carbonyl)-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide is Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NNC(=O)c1ccc(Br)s1.
What is the InChIKey of N'-(5-bromothiophene-2-carbonyl)-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide?
The InChIKey is RDKOALQNUYAAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrClFN3O3S/c1-7-12(14(22-25-7)13-8(18)3-2-4-9(13)19)16(24)21-20-15(23)10-5-6-11(17)26-10/h2-6H,1H3,(H,20,23)(H,21,24).
What are the key properties of N'-(5-bromothiophene-2-carbonyl)-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide?
N'-(5-bromothiophene-2-carbonyl)-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide has a molecular weight of 458.70 g/mol, XLogP of 4.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-bromothiophene-2-carbonyl)-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide is sourced from PubChem (CID 26310236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).