[2-(4-bromo-1,3-thiazol-2-yl)-2-oxoethyl] formate

C6H4BrNO3S — CID 118459110

IUPAC[2-(4-bromo-1,3-thiazol-2-yl)-2-oxoethyl] formate
SMILESO=COCC(=O)c1nc(Br)cs1
InChIInChI=1S/C6H4BrNO3S/c7-5-2-12-6(8-5)4(10)1-11-3-9/h2-3H,1H2
InChIKeyHHQPLTRQTJECRJ-UHFFFAOYSA-N
MW250.07 g/mol
LogP1.26
Rot. Bonds4

About [2-(4-bromo-1,3-thiazol-2-yl)-2-oxoethyl] formate

[2-(4-bromo-1,3-thiazol-2-yl)-2-oxoethyl] formate (PubChem CID 118459110) has the molecular formula C6H4BrNO3S and a molecular weight of 250.07 g/mol. Its IUPAC name is [2-(4-bromo-1,3-thiazol-2-yl)-2-oxoethyl] formate.

Molecular Properties

Compound Name[2-(4-bromo-1,3-thiazol-2-yl)-2-oxoethyl] formate
PubChem CID118459110
Molecular FormulaC6H4BrNO3S
Molecular Weight250.07 g/mol
Exact Mass248.91
IUPAC Name[2-(4-bromo-1,3-thiazol-2-yl)-2-oxoethyl] formate
SMILESO=COCC(=O)c1nc(Br)cs1
InChIInChI=1S/C6H4BrNO3S/c7-5-2-12-6(8-5)4(10)1-11-3-9/h2-3H,1H2
InChIKeyHHQPLTRQTJECRJ-UHFFFAOYSA-N
XLogP1.26
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.07
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-1,3-thiazol-2-yl)-2-oxoethyl] formate?
The IUPAC name of [2-(4-bromo-1,3-thiazol-2-yl)-2-oxoethyl] formate (CID 118459110) is [2-(4-bromo-1,3-thiazol-2-yl)-2-oxoethyl] formate.
What is the SMILES notation for [2-(4-bromo-1,3-thiazol-2-yl)-2-oxoethyl] formate?
The canonical SMILES for [2-(4-bromo-1,3-thiazol-2-yl)-2-oxoethyl] formate is O=COCC(=O)c1nc(Br)cs1.
What is the InChIKey of [2-(4-bromo-1,3-thiazol-2-yl)-2-oxoethyl] formate?
The InChIKey is HHQPLTRQTJECRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrNO3S/c7-5-2-12-6(8-5)4(10)1-11-3-9/h2-3H,1H2.
What are the key properties of [2-(4-bromo-1,3-thiazol-2-yl)-2-oxoethyl] formate?
[2-(4-bromo-1,3-thiazol-2-yl)-2-oxoethyl] formate has a molecular weight of 250.07 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-1,3-thiazol-2-yl)-2-oxoethyl] formate is sourced from PubChem (CID 118459110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).