5-[(4-amino-2-bromophenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide

C11H11BrN4O2S — CID 82840690

IUPAC5-[(4-amino-2-bromophenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide
SMILESNNC(=O)c1cc(CSc2ccc(N)cc2Br)on1
InChIInChI=1S/C11H11BrN4O2S/c12-8-3-6(13)1-2-10(8)19-5-7-4-9(16-18-7)11(17)15-14/h1-4H,5,13-14H2,(H,15,17)
InChIKeyMQDVRMOHOSVKLY-UHFFFAOYSA-N
MW343.21 g/mol
LogP1.92
Rot. Bonds4

About 5-[(4-amino-2-bromophenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide

5-[(4-amino-2-bromophenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide (PubChem CID 82840690) has the molecular formula C11H11BrN4O2S and a molecular weight of 343.21 g/mol. Its IUPAC name is 5-[(4-amino-2-bromophenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide.

Molecular Properties

Compound Name5-[(4-amino-2-bromophenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide
PubChem CID82840690
Molecular FormulaC11H11BrN4O2S
Molecular Weight343.21 g/mol
Exact Mass341.98
IUPAC Name5-[(4-amino-2-bromophenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide
SMILESNNC(=O)c1cc(CSc2ccc(N)cc2Br)on1
InChIInChI=1S/C11H11BrN4O2S/c12-8-3-6(13)1-2-10(8)19-5-7-4-9(16-18-7)11(17)15-14/h1-4H,5,13-14H2,(H,15,17)
InChIKeyMQDVRMOHOSVKLY-UHFFFAOYSA-N
XLogP1.92
TPSA107.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.21
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-amino-2-bromophenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide?
The IUPAC name of 5-[(4-amino-2-bromophenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide (CID 82840690) is 5-[(4-amino-2-bromophenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide.
What is the SMILES notation for 5-[(4-amino-2-bromophenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide?
The canonical SMILES for 5-[(4-amino-2-bromophenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide is NNC(=O)c1cc(CSc2ccc(N)cc2Br)on1.
What is the InChIKey of 5-[(4-amino-2-bromophenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide?
The InChIKey is MQDVRMOHOSVKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4O2S/c12-8-3-6(13)1-2-10(8)19-5-7-4-9(16-18-7)11(17)15-14/h1-4H,5,13-14H2,(H,15,17).
What are the key properties of 5-[(4-amino-2-bromophenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide?
5-[(4-amino-2-bromophenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide has a molecular weight of 343.21 g/mol, XLogP of 1.92, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-amino-2-bromophenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide is sourced from PubChem (CID 82840690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).