methyl 2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]acetate

C6H6BrNO2S2 — CID 79399691

IUPACmethyl 2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc(Br)cs1
InChIInChI=1S/C6H6BrNO2S2/c1-10-5(9)3-12-6-8-4(7)2-11-6/h2H,3H2,1H3
InChIKeyFPZWHTRXJKRTNE-UHFFFAOYSA-N
MW268.16 g/mol
LogP2.17
Rot. Bonds3

About methyl 2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]acetate

methyl 2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]acetate (PubChem CID 79399691) has the molecular formula C6H6BrNO2S2 and a molecular weight of 268.16 g/mol. Its IUPAC name is methyl 2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]acetate
PubChem CID79399691
Molecular FormulaC6H6BrNO2S2
Molecular Weight268.16 g/mol
Exact Mass266.90
IUPAC Namemethyl 2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc(Br)cs1
InChIInChI=1S/C6H6BrNO2S2/c1-10-5(9)3-12-6-8-4(7)2-11-6/h2H,3H2,1H3
InChIKeyFPZWHTRXJKRTNE-UHFFFAOYSA-N
XLogP2.17
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.16
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-Bromo-2-methoxy-1,3-thiazole
CID 2763266
4-Bromo-2-ethoxy-1,3-thiazole
CID 2763267
Methyl 4-bromo-2-thiazole-carboxylate
CID 49758222
2-Acetoxymethyl-4-bromothiazole
CID 18761616
4-Bromo-2-(methoxy-d3)-thiazole
CID 45787506
S-[(4-bromo-1,3-thiazol-2-yl)methyl] ethanethioate
CID 58542629
(4-Bromo-1,3-thiazol-2-yl) formate
CID 123928502
S-(4-bromo-1,3-thiazol-2-yl) methanethioate
CID 141191540
(4-Bromo-1,3-thiazol-2-yl) propanoate
CID 172267956
4-Bromo-2-(ethoxy-d5)-thiazole
CID 45787507
4-Bromothiazol-2-yl acetate
CID 66520221
3-[(4-Bromo-1,3-thiazol-2-yl)sulfanyl]propanoic acid
CID 79398733

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]acetate (CID 79399691) is methyl 2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]acetate is COC(=O)CSc1nc(Br)cs1.
What is the InChIKey of methyl 2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]acetate?
The InChIKey is FPZWHTRXJKRTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNO2S2/c1-10-5(9)3-12-6-8-4(7)2-11-6/h2H,3H2,1H3.
What are the key properties of methyl 2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]acetate?
methyl 2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]acetate has a molecular weight of 268.16 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]acetate is sourced from PubChem (CID 79399691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).