4-(4-bromophenyl)-5-methyl-2-(thiolan-2-yl)-1,3-thiazole

C14H14BrNS2 — CID 80638887

IUPAC4-(4-bromophenyl)-5-methyl-2-(thiolan-2-yl)-1,3-thiazole
SMILESCc1sc(C2CCCS2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C14H14BrNS2/c1-9-13(10-4-6-11(15)7-5-10)16-14(18-9)12-3-2-8-17-12/h4-7,12H,2-3,8H2,1H3
InChIKeyOTUGEMAUPZHFSQ-UHFFFAOYSA-N
MW340.31 g/mol
LogP5.45
Rot. Bonds2

About 4-(4-bromophenyl)-5-methyl-2-(thiolan-2-yl)-1,3-thiazole

4-(4-bromophenyl)-5-methyl-2-(thiolan-2-yl)-1,3-thiazole (PubChem CID 80638887) has the molecular formula C14H14BrNS2 and a molecular weight of 340.31 g/mol. Its IUPAC name is 4-(4-bromophenyl)-5-methyl-2-(thiolan-2-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-(4-bromophenyl)-5-methyl-2-(thiolan-2-yl)-1,3-thiazole
PubChem CID80638887
Molecular FormulaC14H14BrNS2
Molecular Weight340.31 g/mol
Exact Mass338.98
IUPAC Name4-(4-bromophenyl)-5-methyl-2-(thiolan-2-yl)-1,3-thiazole
SMILESCc1sc(C2CCCS2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C14H14BrNS2/c1-9-13(10-4-6-11(15)7-5-10)16-14(18-9)12-3-2-8-17-12/h4-7,12H,2-3,8H2,1H3
InChIKeyOTUGEMAUPZHFSQ-UHFFFAOYSA-N
XLogP5.45
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.31
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-5-methyl-2-(thiolan-2-yl)-1,3-thiazole?
The IUPAC name of 4-(4-bromophenyl)-5-methyl-2-(thiolan-2-yl)-1,3-thiazole (CID 80638887) is 4-(4-bromophenyl)-5-methyl-2-(thiolan-2-yl)-1,3-thiazole.
What is the SMILES notation for 4-(4-bromophenyl)-5-methyl-2-(thiolan-2-yl)-1,3-thiazole?
The canonical SMILES for 4-(4-bromophenyl)-5-methyl-2-(thiolan-2-yl)-1,3-thiazole is Cc1sc(C2CCCS2)nc1-c1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)-5-methyl-2-(thiolan-2-yl)-1,3-thiazole?
The InChIKey is OTUGEMAUPZHFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNS2/c1-9-13(10-4-6-11(15)7-5-10)16-14(18-9)12-3-2-8-17-12/h4-7,12H,2-3,8H2,1H3.
What are the key properties of 4-(4-bromophenyl)-5-methyl-2-(thiolan-2-yl)-1,3-thiazole?
4-(4-bromophenyl)-5-methyl-2-(thiolan-2-yl)-1,3-thiazole has a molecular weight of 340.31 g/mol, XLogP of 5.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-5-methyl-2-(thiolan-2-yl)-1,3-thiazole is sourced from PubChem (CID 80638887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).