methyl 2-[(E)-[2-(5-bromothiophen-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate

C16H10BrNO4S — CID 78903279

IUPACmethyl 2-[(E)-[2-(5-bromothiophen-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccccc1/C=C1/N=C(c2ccc(Br)s2)OC1=O
InChIInChI=1S/C16H10BrNO4S/c1-21-15(19)10-5-3-2-4-9(10)8-11-16(20)22-14(18-11)12-6-7-13(17)23-12/h2-8H,1H3/b11-8+
InChIKeyCPBMSGQNPMHLHC-DHZHZOJOSA-N
MW392.23 g/mol
LogP3.64
Rot. Bonds3

About methyl 2-[(E)-[2-(5-bromothiophen-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate

methyl 2-[(E)-[2-(5-bromothiophen-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate (PubChem CID 78903279) has the molecular formula C16H10BrNO4S and a molecular weight of 392.23 g/mol. Its IUPAC name is methyl 2-[(E)-[2-(5-bromothiophen-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(E)-[2-(5-bromothiophen-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
PubChem CID78903279
Molecular FormulaC16H10BrNO4S
Molecular Weight392.23 g/mol
Exact Mass390.95
IUPAC Namemethyl 2-[(E)-[2-(5-bromothiophen-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccccc1/C=C1/N=C(c2ccc(Br)s2)OC1=O
InChIInChI=1S/C16H10BrNO4S/c1-21-15(19)10-5-3-2-4-9(10)8-11-16(20)22-14(18-11)12-6-7-13(17)23-12/h2-8H,1H3/b11-8+
InChIKeyCPBMSGQNPMHLHC-DHZHZOJOSA-N
XLogP3.64
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.23
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-[2-(5-bromothiophen-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate?
The IUPAC name of methyl 2-[(E)-[2-(5-bromothiophen-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate (CID 78903279) is methyl 2-[(E)-[2-(5-bromothiophen-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate.
What is the SMILES notation for methyl 2-[(E)-[2-(5-bromothiophen-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate?
The canonical SMILES for methyl 2-[(E)-[2-(5-bromothiophen-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate is COC(=O)c1ccccc1/C=C1/N=C(c2ccc(Br)s2)OC1=O.
What is the InChIKey of methyl 2-[(E)-[2-(5-bromothiophen-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate?
The InChIKey is CPBMSGQNPMHLHC-DHZHZOJOSA-N. The full InChI is InChI=1S/C16H10BrNO4S/c1-21-15(19)10-5-3-2-4-9(10)8-11-16(20)22-14(18-11)12-6-7-13(17)23-12/h2-8H,1H3/b11-8+.
What are the key properties of methyl 2-[(E)-[2-(5-bromothiophen-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate?
methyl 2-[(E)-[2-(5-bromothiophen-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate has a molecular weight of 392.23 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-[2-(5-bromothiophen-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate is sourced from PubChem (CID 78903279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).