(4-bromo-1,3-thiazol-2-yl) hydrogen carbonate

C4H2BrNO3S — CID 66633804

IUPAC(4-bromo-1,3-thiazol-2-yl) hydrogen carbonate
SMILESO=C(O)Oc1nc(Br)cs1
InChIInChI=1S/C4H2BrNO3S/c5-2-1-10-3(6-2)9-4(7)8/h1H,(H,7,8)
InChIKeyMFPDDHIFHKLICR-UHFFFAOYSA-N
MW224.03 g/mol
LogP1.96
Rot. Bonds1

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

(4-bromo-1,3-thiazol-2-yl) hydrogen carbonate (PubChem CID 66633804) has the molecular formula C4H2BrNO3S and a molecular weight of 224.03 g/mol. Its IUPAC name is (4-bromo-1,3-thiazol-2-yl) hydrogen carbonate.

Molecular Properties

Compound Name(4-bromo-1,3-thiazol-2-yl) hydrogen carbonate
PubChem CID66633804
Molecular FormulaC4H2BrNO3S
Molecular Weight224.03 g/mol
Exact Mass222.89
IUPAC Name(4-bromo-1,3-thiazol-2-yl) hydrogen carbonate
SMILESO=C(O)Oc1nc(Br)cs1
InChIInChI=1S/C4H2BrNO3S/c5-2-1-10-3(6-2)9-4(7)8/h1H,(H,7,8)
InChIKeyMFPDDHIFHKLICR-UHFFFAOYSA-N
XLogP1.96
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.03
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-Bromo-2-methoxy-1,3-thiazole
CID 2763266
4-Bromo-2-(methoxy-d3)-thiazole
CID 45787506
(2-Bromo-1,3-thiazol-4-yl) hydrogen carbonate
CID 66633771
(4-Bromo-1,3-thiazol-2-yl) formate
CID 123928502
(4-Bromo-1,3-thiazol-2-yl) carbamate
CID 153461566
4-Bromo-1,3-thiazol-2-ol;cadmium
CID 168951383
(4-Bromo-1,3-thiazol-2-yl) sulfite
CID 174714042
4-Bromothiazol-2-yl acetate
CID 66520221
2-[(4-Bromo-1,3-thiazol-2-yl)sulfanyl]acetic acid
CID 79399220
4-Bromo-2-methoxythiazole-d4
CID 133553820
4-Bromo-2-methoxythiazole-5-d
CID 172403467
4-Bromo-2-(methoxy-d2)thiazole
CID 172403468

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1,3-thiazol-2-yl) hydrogen carbonate?
The IUPAC name of (4-bromo-1,3-thiazol-2-yl) hydrogen carbonate (CID 66633804) is (4-bromo-1,3-thiazol-2-yl) hydrogen carbonate.
What is the SMILES notation for (4-bromo-1,3-thiazol-2-yl) hydrogen carbonate?
The canonical SMILES for (4-bromo-1,3-thiazol-2-yl) hydrogen carbonate is O=C(O)Oc1nc(Br)cs1.
What is the InChIKey of (4-bromo-1,3-thiazol-2-yl) hydrogen carbonate?
The InChIKey is MFPDDHIFHKLICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2BrNO3S/c5-2-1-10-3(6-2)9-4(7)8/h1H,(H,7,8).
What are the key properties of (4-bromo-1,3-thiazol-2-yl) hydrogen carbonate?
(4-bromo-1,3-thiazol-2-yl) hydrogen carbonate has a molecular weight of 224.03 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1,3-thiazol-2-yl) hydrogen carbonate is sourced from PubChem (CID 66633804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).