methyl 2-[[2-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]acetyl]amino]benzoate

C19H15BrN2O4S — CID 50773749

IUPACmethyl 2-[[2-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1ncc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C19H15BrN2O4S/c1-25-18(24)14-4-2-3-5-15(14)22-17(23)11-27-19-21-10-16(26-19)12-6-8-13(20)9-7-12/h2-10H,11H2,1H3,(H,22,23)
InChIKeyFYFOHFIPFDCAKS-UHFFFAOYSA-N
MW447.31 g/mol
LogP4.62
Rot. Bonds6

About methyl 2-[[2-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]acetyl]amino]benzoate

methyl 2-[[2-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 50773749) has the molecular formula C19H15BrN2O4S and a molecular weight of 447.31 g/mol. Its IUPAC name is methyl 2-[[2-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID50773749
Molecular FormulaC19H15BrN2O4S
Molecular Weight447.31 g/mol
Exact Mass445.99
IUPAC Namemethyl 2-[[2-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1ncc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C19H15BrN2O4S/c1-25-18(24)14-4-2-3-5-15(14)22-17(23)11-27-19-21-10-16(26-19)12-6-8-13(20)9-7-12/h2-10H,11H2,1H3,(H,22,23)
InChIKeyFYFOHFIPFDCAKS-UHFFFAOYSA-N
XLogP4.62
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.31
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

2-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]-N-phenylacetamide
CID 50773556
2-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 50773517
2-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 50773642
2-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 50742963
N-(4-bromo-2-fluorophenyl)-2-[(5-phenyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 50773663
methyl 2-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 3501672
2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 50773812
N-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetamide
CID 55495881
2-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 50775533
2-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]-N-[(2S)-butan-2-yl]acetamide
CID 94073665
2-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]acetamide
CID 50773475
2-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 45283817

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]acetyl]amino]benzoate (CID 50773749) is methyl 2-[[2-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1ncc(-c2ccc(Br)cc2)o1.
What is the InChIKey of methyl 2-[[2-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is FYFOHFIPFDCAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O4S/c1-25-18(24)14-4-2-3-5-15(14)22-17(23)11-27-19-21-10-16(26-19)12-6-8-13(20)9-7-12/h2-10H,11H2,1H3,(H,22,23).
What are the key properties of methyl 2-[[2-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]acetyl]amino]benzoate?
methyl 2-[[2-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 447.31 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 50773749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).