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

C7H8BrNO2S2 — CID 79399444

IUPACmethyl 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoate
SMILESCOC(=O)CCSc1nc(Br)cs1
InChIInChI=1S/C7H8BrNO2S2/c1-11-6(10)2-3-12-7-9-5(8)4-13-7/h4H,2-3H2,1H3
InChIKeyFBNOTDRKDHJXOX-UHFFFAOYSA-N
MW282.18 g/mol
LogP2.56
Rot. Bonds4

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

methyl 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoate (PubChem CID 79399444) has the molecular formula C7H8BrNO2S2 and a molecular weight of 282.18 g/mol. Its IUPAC name is methyl 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoate
PubChem CID79399444
Molecular FormulaC7H8BrNO2S2
Molecular Weight282.18 g/mol
Exact Mass280.92
IUPAC Namemethyl 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoate
SMILESCOC(=O)CCSc1nc(Br)cs1
InChIInChI=1S/C7H8BrNO2S2/c1-11-6(10)2-3-12-7-9-5(8)4-13-7/h4H,2-3H2,1H3
InChIKeyFBNOTDRKDHJXOX-UHFFFAOYSA-N
XLogP2.56
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 52.56
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]propanoate?
The IUPAC name of methyl 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoate (CID 79399444) is methyl 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoate.
What is the SMILES notation for methyl 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoate?
The canonical SMILES for methyl 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoate is COC(=O)CCSc1nc(Br)cs1.
What is the InChIKey of methyl 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoate?
The InChIKey is FBNOTDRKDHJXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNO2S2/c1-11-6(10)2-3-12-7-9-5(8)4-13-7/h4H,2-3H2,1H3.
What are the key properties of methyl 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoate?
methyl 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoate has a molecular weight of 282.18 g/mol, XLogP of 2.56, 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]propanoate is sourced from PubChem (CID 79399444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).