3-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-5-methyloxolan-2-one

C14H12BrNO2S — CID 11024216

IUPAC3-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-5-methyloxolan-2-one
SMILESCC1CC(c2csc(-c3cccc(Br)c3)n2)C(=O)O1
InChIInChI=1S/C14H12BrNO2S/c1-8-5-11(14(17)18-8)12-7-19-13(16-12)9-3-2-4-10(15)6-9/h2-4,6-8,11H,5H2,1H3
InChIKeyVANVSBQQWCGHRR-UHFFFAOYSA-N
MW338.23 g/mol
LogP3.99
Rot. Bonds2

About 3-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-5-methyloxolan-2-one

3-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-5-methyloxolan-2-one (PubChem CID 11024216) has the molecular formula C14H12BrNO2S and a molecular weight of 338.23 g/mol. Its IUPAC name is 3-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-5-methyloxolan-2-one.

Molecular Properties

Compound Name3-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-5-methyloxolan-2-one
PubChem CID11024216
Molecular FormulaC14H12BrNO2S
Molecular Weight338.23 g/mol
Exact Mass336.98
IUPAC Name3-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-5-methyloxolan-2-one
SMILESCC1CC(c2csc(-c3cccc(Br)c3)n2)C(=O)O1
InChIInChI=1S/C14H12BrNO2S/c1-8-5-11(14(17)18-8)12-7-19-13(16-12)9-3-2-4-10(15)6-9/h2-4,6-8,11H,5H2,1H3
InChIKeyVANVSBQQWCGHRR-UHFFFAOYSA-N
XLogP3.99
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-5-methyloxolan-2-one?
The IUPAC name of 3-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-5-methyloxolan-2-one (CID 11024216) is 3-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-5-methyloxolan-2-one.
What is the SMILES notation for 3-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-5-methyloxolan-2-one?
The canonical SMILES for 3-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-5-methyloxolan-2-one is CC1CC(c2csc(-c3cccc(Br)c3)n2)C(=O)O1.
What is the InChIKey of 3-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-5-methyloxolan-2-one?
The InChIKey is VANVSBQQWCGHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO2S/c1-8-5-11(14(17)18-8)12-7-19-13(16-12)9-3-2-4-10(15)6-9/h2-4,6-8,11H,5H2,1H3.
What are the key properties of 3-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-5-methyloxolan-2-one?
3-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-5-methyloxolan-2-one has a molecular weight of 338.23 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-5-methyloxolan-2-one is sourced from PubChem (CID 11024216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).