(5S)-3-(3-bromophenyl)-N-(5-chloro-2-hydroxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C16H12BrClN2O3 — CID 1302199

IUPAC(5S)-3-(3-bromophenyl)-N-(5-chloro-2-hydroxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1cc(Cl)ccc1O)[C@@H]1CC(c2cccc(Br)c2)=NO1
InChIInChI=1S/C16H12BrClN2O3/c17-10-3-1-2-9(6-10)12-8-15(23-20-12)16(22)19-13-7-11(18)4-5-14(13)21/h1-7,15,21H,8H2,(H,19,22)/t15-/m0/s1
InChIKeySYHWGTLLIIWVFX-HNNXBMFYSA-N
MW395.64 g/mol
LogP3.94
Rot. Bonds3

About (5S)-3-(3-bromophenyl)-N-(5-chloro-2-hydroxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

(5S)-3-(3-bromophenyl)-N-(5-chloro-2-hydroxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 1302199) has the molecular formula C16H12BrClN2O3 and a molecular weight of 395.64 g/mol. Its IUPAC name is (5S)-3-(3-bromophenyl)-N-(5-chloro-2-hydroxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-3-(3-bromophenyl)-N-(5-chloro-2-hydroxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID1302199
Molecular FormulaC16H12BrClN2O3
Molecular Weight395.64 g/mol
Exact Mass393.97
IUPAC Name(5S)-3-(3-bromophenyl)-N-(5-chloro-2-hydroxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1cc(Cl)ccc1O)[C@@H]1CC(c2cccc(Br)c2)=NO1
InChIInChI=1S/C16H12BrClN2O3/c17-10-3-1-2-9(6-10)12-8-15(23-20-12)16(22)19-13-7-11(18)4-5-14(13)21/h1-7,15,21H,8H2,(H,19,22)/t15-/m0/s1
InChIKeySYHWGTLLIIWVFX-HNNXBMFYSA-N
XLogP3.94
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.64
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-(3-bromophenyl)-N-(2-fluoro-5-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495548
(5R)-3-(2-chloro-6-fluorophenyl)-N-(5-chloro-2-hydroxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 1093553
N-(5-chloro-2-methylphenyl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 46427536
(5R)-3-(3-bromophenyl)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 28873932
3-(3-bromophenyl)-N-(2,6-dibromo-4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493900
(5R)-N-(5-bromo-2-hydroxyphenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503510
3-(3-bromophenyl)-N-(2-ethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493860
3-(3-bromophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 2962228
(5R)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 973847
(5R)-3-(2-chloro-6-fluorophenyl)-N-(2-hydroxy-5-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 1093551
(5R)-3-(3-bromophenyl)-N-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 1302210
(5R)-N-(5-bromo-2-hydroxyphenyl)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40638390

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(3-bromophenyl)-N-(5-chloro-2-hydroxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of (5S)-3-(3-bromophenyl)-N-(5-chloro-2-hydroxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 1302199) is (5S)-3-(3-bromophenyl)-N-(5-chloro-2-hydroxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (5S)-3-(3-bromophenyl)-N-(5-chloro-2-hydroxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for (5S)-3-(3-bromophenyl)-N-(5-chloro-2-hydroxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(Nc1cc(Cl)ccc1O)[C@@H]1CC(c2cccc(Br)c2)=NO1.
What is the InChIKey of (5S)-3-(3-bromophenyl)-N-(5-chloro-2-hydroxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is SYHWGTLLIIWVFX-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H12BrClN2O3/c17-10-3-1-2-9(6-10)12-8-15(23-20-12)16(22)19-13-7-11(18)4-5-14(13)21/h1-7,15,21H,8H2,(H,19,22)/t15-/m0/s1.
What are the key properties of (5S)-3-(3-bromophenyl)-N-(5-chloro-2-hydroxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
(5S)-3-(3-bromophenyl)-N-(5-chloro-2-hydroxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 395.64 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(3-bromophenyl)-N-(5-chloro-2-hydroxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 1302199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).