4-bromo-1,3-thiazole;formic acid

C4H4BrNO2S — CID 160553309

IUPAC4-bromo-1,3-thiazole;formic acid
SMILESBrc1cscn1.O=CO
InChIInChI=1S/C3H2BrNS.CH2O2/c4-3-1-6-2-5-3;2-1-3/h1-2H;1H,(H,2,3)
InChIKeyQYIXZQRGJKULNJ-UHFFFAOYSA-N
MW210.05 g/mol
LogP1.61
Rot. Bonds

About 4-bromo-1,3-thiazole;formic acid

4-bromo-1,3-thiazole;formic acid (PubChem CID 160553309) has the molecular formula C4H4BrNO2S and a molecular weight of 210.05 g/mol. Its IUPAC name is 4-bromo-1,3-thiazole;formic acid.

Molecular Properties

Compound Name4-bromo-1,3-thiazole;formic acid
PubChem CID160553309
Molecular FormulaC4H4BrNO2S
Molecular Weight210.05 g/mol
Exact Mass208.91
IUPAC Name4-bromo-1,3-thiazole;formic acid
SMILESBrc1cscn1.O=CO
InChIInChI=1S/C3H2BrNS.CH2O2/c4-3-1-6-2-5-3;2-1-3/h1-2H;1H,(H,2,3)
InChIKeyQYIXZQRGJKULNJ-UHFFFAOYSA-N
XLogP1.61
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.05
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
2-Bromo-1,3-thiazole;formic acid
CID 161936000
Formic acid;1,3-thiazole
CID 169731776
4-Bromo-1,3-thiazole;ethyl formate
CID 174800578

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,3-thiazole;formic acid?
The IUPAC name of 4-bromo-1,3-thiazole;formic acid (CID 160553309) is 4-bromo-1,3-thiazole;formic acid.
What is the SMILES notation for 4-bromo-1,3-thiazole;formic acid?
The canonical SMILES for 4-bromo-1,3-thiazole;formic acid is Brc1cscn1.O=CO.
What is the InChIKey of 4-bromo-1,3-thiazole;formic acid?
The InChIKey is QYIXZQRGJKULNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2BrNS.CH2O2/c4-3-1-6-2-5-3;2-1-3/h1-2H;1H,(H,2,3).
What are the key properties of 4-bromo-1,3-thiazole;formic acid?
4-bromo-1,3-thiazole;formic acid has a molecular weight of 210.05 g/mol, XLogP of 1.61, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,3-thiazole;formic acid is sourced from PubChem (CID 160553309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).