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

C4H2BrNO2S — CID 123928502

IUPAC(4-bromo-1,3-thiazol-2-yl) formate
SMILESO=COc1nc(Br)cs1
InChIInChI=1S/C4H2BrNO2S/c5-3-1-9-4(6-3)8-2-7/h1-2H
InChIKeySMOHXCNJJVOSIY-UHFFFAOYSA-N
MW208.04 g/mol
LogP1.44
Rot. Bonds2

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

(4-bromo-1,3-thiazol-2-yl) formate (PubChem CID 123928502) has the molecular formula C4H2BrNO2S and a molecular weight of 208.04 g/mol. Its IUPAC name is (4-bromo-1,3-thiazol-2-yl) formate.

Molecular Properties

Compound Name(4-bromo-1,3-thiazol-2-yl) formate
PubChem CID123928502
Molecular FormulaC4H2BrNO2S
Molecular Weight208.04 g/mol
Exact Mass206.90
IUPAC Name(4-bromo-1,3-thiazol-2-yl) formate
SMILESO=COc1nc(Br)cs1
InChIInChI=1S/C4H2BrNO2S/c5-3-1-9-4(6-3)8-2-7/h1-2H
InChIKeySMOHXCNJJVOSIY-UHFFFAOYSA-N
XLogP1.44
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.04
LogP ≤ 51.44
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-2-methoxy-1,3-thiazole
CID 2763266
4-Bromo-2-(methoxy-d3)-thiazole
CID 45787506
(4-Bromo-1,3-thiazol-2-yl) hydrogen carbonate
CID 66633804
(2-Bromo-1,3-thiazol-4-yl) formate
CID 88857719
S-(4-bromo-1,3-thiazol-2-yl) methanethioate
CID 141191540
(4-Bromo-1,3-thiazol-2-yl) carbamate
CID 153461566
4-Bromo-1,3-thiazole;formic acid
CID 160553309
(4-Bromo-1,3-thiazol-2-yl) sulfite
CID 174714042
4-Bromo-1,3-thiazole;ethyl formate
CID 174800578
4-Bromothiazol-2-yl acetate
CID 66520221
Methyl 2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]acetate
CID 79399691
4-Bromo-2-methoxythiazole-d4
CID 133553820

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1,3-thiazol-2-yl) formate?
The IUPAC name of (4-bromo-1,3-thiazol-2-yl) formate (CID 123928502) is (4-bromo-1,3-thiazol-2-yl) formate.
What is the SMILES notation for (4-bromo-1,3-thiazol-2-yl) formate?
The canonical SMILES for (4-bromo-1,3-thiazol-2-yl) formate is O=COc1nc(Br)cs1.
What is the InChIKey of (4-bromo-1,3-thiazol-2-yl) formate?
The InChIKey is SMOHXCNJJVOSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2BrNO2S/c5-3-1-9-4(6-3)8-2-7/h1-2H.
What are the key properties of (4-bromo-1,3-thiazol-2-yl) formate?
(4-bromo-1,3-thiazol-2-yl) formate has a molecular weight of 208.04 g/mol, XLogP of 1.44, 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-thiazol-2-yl) formate is sourced from PubChem (CID 123928502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).