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

C8H10BrNO2S2 — CID 79399966

IUPACmethyl 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CSc1nc(Br)cs1
InChIInChI=1S/C8H10BrNO2S2/c1-5(7(11)12-2)3-13-8-10-6(9)4-14-8/h4-5H,3H2,1-2H3
InChIKeyFFPPRXIERKCDDO-UHFFFAOYSA-N
MW296.21 g/mol
LogP2.81
Rot. Bonds4

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

methyl 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoate (PubChem CID 79399966) has the molecular formula C8H10BrNO2S2 and a molecular weight of 296.21 g/mol. Its IUPAC name is methyl 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoate
PubChem CID79399966
Molecular FormulaC8H10BrNO2S2
Molecular Weight296.21 g/mol
Exact Mass294.93
IUPAC Namemethyl 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CSc1nc(Br)cs1
InChIInChI=1S/C8H10BrNO2S2/c1-5(7(11)12-2)3-13-8-10-6(9)4-14-8/h4-5H,3H2,1-2H3
InChIKeyFFPPRXIERKCDDO-UHFFFAOYSA-N
XLogP2.81
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoate?
The IUPAC name of methyl 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoate (CID 79399966) is methyl 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoate is COC(=O)C(C)CSc1nc(Br)cs1.
What is the InChIKey of methyl 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoate?
The InChIKey is FFPPRXIERKCDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrNO2S2/c1-5(7(11)12-2)3-13-8-10-6(9)4-14-8/h4-5H,3H2,1-2H3.
What are the key properties of methyl 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoate?
methyl 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoate has a molecular weight of 296.21 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoate is sourced from PubChem (CID 79399966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).