methyl 5-bromo-4-propyl-1,3-thiazole-2-carboxylate

C8H10BrNO2S — CID 58359376

IUPACmethyl 5-bromo-4-propyl-1,3-thiazole-2-carboxylate
SMILESCCCc1nc(C(=O)OC)sc1Br
InChIInChI=1S/C8H10BrNO2S/c1-3-4-5-6(9)13-7(10-5)8(11)12-2/h3-4H2,1-2H3
InChIKeyIRPPOLVLKUMLBY-UHFFFAOYSA-N
MW264.14 g/mol
LogP2.64
Rot. Bonds3

About methyl 5-bromo-4-propyl-1,3-thiazole-2-carboxylate

methyl 5-bromo-4-propyl-1,3-thiazole-2-carboxylate (PubChem CID 58359376) has the molecular formula C8H10BrNO2S and a molecular weight of 264.14 g/mol. Its IUPAC name is methyl 5-bromo-4-propyl-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-4-propyl-1,3-thiazole-2-carboxylate
PubChem CID58359376
Molecular FormulaC8H10BrNO2S
Molecular Weight264.14 g/mol
Exact Mass262.96
IUPAC Namemethyl 5-bromo-4-propyl-1,3-thiazole-2-carboxylate
SMILESCCCc1nc(C(=O)OC)sc1Br
InChIInChI=1S/C8H10BrNO2S/c1-3-4-5-6(9)13-7(10-5)8(11)12-2/h3-4H2,1-2H3
InChIKeyIRPPOLVLKUMLBY-UHFFFAOYSA-N
XLogP2.64
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.14
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-4-propyl-1,3-thiazole-2-carboxylate?
The IUPAC name of methyl 5-bromo-4-propyl-1,3-thiazole-2-carboxylate (CID 58359376) is methyl 5-bromo-4-propyl-1,3-thiazole-2-carboxylate.
What is the SMILES notation for methyl 5-bromo-4-propyl-1,3-thiazole-2-carboxylate?
The canonical SMILES for methyl 5-bromo-4-propyl-1,3-thiazole-2-carboxylate is CCCc1nc(C(=O)OC)sc1Br.
What is the InChIKey of methyl 5-bromo-4-propyl-1,3-thiazole-2-carboxylate?
The InChIKey is IRPPOLVLKUMLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrNO2S/c1-3-4-5-6(9)13-7(10-5)8(11)12-2/h3-4H2,1-2H3.
What are the key properties of methyl 5-bromo-4-propyl-1,3-thiazole-2-carboxylate?
methyl 5-bromo-4-propyl-1,3-thiazole-2-carboxylate has a molecular weight of 264.14 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-4-propyl-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 58359376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).