4-bromo-1,3-thiazole;ethyl formate

C6H8BrNO2S — CID 174800578

IUPAC4-bromo-1,3-thiazole;ethyl formate
SMILESBrc1cscn1.CCOC=O
InChIInChI=1S/C3H2BrNS.C3H6O2/c4-3-1-6-2-5-3;1-2-5-3-4/h1-2H;3H,2H2,1H3
InChIKeyZXVRCZGEPDVPCP-UHFFFAOYSA-N
MW238.11 g/mol
LogP2.08
Rot. Bonds2

About 4-bromo-1,3-thiazole;ethyl formate

4-bromo-1,3-thiazole;ethyl formate (PubChem CID 174800578) has the molecular formula C6H8BrNO2S and a molecular weight of 238.11 g/mol. Its IUPAC name is 4-bromo-1,3-thiazole;ethyl formate.

Molecular Properties

Compound Name4-bromo-1,3-thiazole;ethyl formate
PubChem CID174800578
Molecular FormulaC6H8BrNO2S
Molecular Weight238.11 g/mol
Exact Mass236.95
IUPAC Name4-bromo-1,3-thiazole;ethyl formate
SMILESBrc1cscn1.CCOC=O
InChIInChI=1S/C3H2BrNS.C3H6O2/c4-3-1-6-2-5-3;1-2-5-3-4/h1-2H;3H,2H2,1H3
InChIKeyZXVRCZGEPDVPCP-UHFFFAOYSA-N
XLogP2.08
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.11
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-Bromo-1,3-thiazol-2-yl) formate
CID 123928502
4-Bromo-1,3-thiazole;formic acid
CID 160553309
Ethyl formate;1,3-thiazole
CID 161371484
2-Bromo-1,3-thiazole;methyl formate
CID 174877080

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,3-thiazole;ethyl formate?
The IUPAC name of 4-bromo-1,3-thiazole;ethyl formate (CID 174800578) is 4-bromo-1,3-thiazole;ethyl formate.
What is the SMILES notation for 4-bromo-1,3-thiazole;ethyl formate?
The canonical SMILES for 4-bromo-1,3-thiazole;ethyl formate is Brc1cscn1.CCOC=O.
What is the InChIKey of 4-bromo-1,3-thiazole;ethyl formate?
The InChIKey is ZXVRCZGEPDVPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2BrNS.C3H6O2/c4-3-1-6-2-5-3;1-2-5-3-4/h1-2H;3H,2H2,1H3.
What are the key properties of 4-bromo-1,3-thiazole;ethyl formate?
4-bromo-1,3-thiazole;ethyl formate has a molecular weight of 238.11 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,3-thiazole;ethyl formate is sourced from PubChem (CID 174800578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).