methyl 2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-2-yl]acetate bromide

C9H14BrNO3S — CID 70081629

IUPACmethyl 2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-2-yl]acetate bromide
SMILESCOC(=O)Cc1[nH+]c(C)c(CCO)s1.[Br-]
InChIInChI=1S/C9H13NO3S.BrH/c1-6-7(3-4-11)14-8(10-6)5-9(12)13-2;/h11H,3-5H2,1-2H3;1H
InChIKeyDOJXMUZCPUUNSB-UHFFFAOYSA-N
MW296.19 g/mol
LogP-2.88
Rot. Bonds4

About methyl 2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-2-yl]acetate bromide

methyl 2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-2-yl]acetate bromide (PubChem CID 70081629) has the molecular formula C9H14BrNO3S and a molecular weight of 296.19 g/mol. Its IUPAC name is methyl 2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-2-yl]acetate bromide.

Molecular Properties

Compound Namemethyl 2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-2-yl]acetate bromide
PubChem CID70081629
Molecular FormulaC9H14BrNO3S
Molecular Weight296.19 g/mol
Exact Mass294.99
IUPAC Namemethyl 2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-2-yl]acetate bromide
SMILESCOC(=O)Cc1[nH+]c(C)c(CCO)s1.[Br-]
InChIInChI=1S/C9H13NO3S.BrH/c1-6-7(3-4-11)14-8(10-6)5-9(12)13-2;/h11H,3-5H2,1-2H3;1H
InChIKeyDOJXMUZCPUUNSB-UHFFFAOYSA-N
XLogP-2.88
TPSA60.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.19
LogP ≤ 5-2.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-2-yl]acetate bromide?
The IUPAC name of methyl 2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-2-yl]acetate bromide (CID 70081629) is methyl 2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-2-yl]acetate bromide.
What is the SMILES notation for methyl 2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-2-yl]acetate bromide?
The canonical SMILES for methyl 2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-2-yl]acetate bromide is COC(=O)Cc1[nH+]c(C)c(CCO)s1.[Br-].
What is the InChIKey of methyl 2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-2-yl]acetate bromide?
The InChIKey is DOJXMUZCPUUNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S.BrH/c1-6-7(3-4-11)14-8(10-6)5-9(12)13-2;/h11H,3-5H2,1-2H3;1H.
What are the key properties of methyl 2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-2-yl]acetate bromide?
methyl 2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-2-yl]acetate bromide has a molecular weight of 296.19 g/mol, XLogP of -2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-2-yl]acetate bromide is sourced from PubChem (CID 70081629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).