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

C14H14BrNOS2 — CID 79968729

IUPAC4-(3-bromophenyl)-5-methyl-2-(1,4-oxathian-2-yl)-1,3-thiazole
SMILESCc1sc(C2CSCCO2)nc1-c1cccc(Br)c1
InChIInChI=1S/C14H14BrNOS2/c1-9-13(10-3-2-4-11(15)7-10)16-14(19-9)12-8-18-6-5-17-12/h2-4,7,12H,5-6,8H2,1H3
InChIKeyXBNGMVPDDLBYOJ-UHFFFAOYSA-N
MW356.31 g/mol
LogP4.69
Rot. Bonds2

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

4-(3-bromophenyl)-5-methyl-2-(1,4-oxathian-2-yl)-1,3-thiazole (PubChem CID 79968729) has the molecular formula C14H14BrNOS2 and a molecular weight of 356.31 g/mol. Its IUPAC name is 4-(3-bromophenyl)-5-methyl-2-(1,4-oxathian-2-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-(3-bromophenyl)-5-methyl-2-(1,4-oxathian-2-yl)-1,3-thiazole
PubChem CID79968729
Molecular FormulaC14H14BrNOS2
Molecular Weight356.31 g/mol
Exact Mass354.97
IUPAC Name4-(3-bromophenyl)-5-methyl-2-(1,4-oxathian-2-yl)-1,3-thiazole
SMILESCc1sc(C2CSCCO2)nc1-c1cccc(Br)c1
InChIInChI=1S/C14H14BrNOS2/c1-9-13(10-3-2-4-11(15)7-10)16-14(19-9)12-8-18-6-5-17-12/h2-4,7,12H,5-6,8H2,1H3
InChIKeyXBNGMVPDDLBYOJ-UHFFFAOYSA-N
XLogP4.69
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-5-methyl-2-(1,4-oxathian-2-yl)-1,3-thiazole?
The IUPAC name of 4-(3-bromophenyl)-5-methyl-2-(1,4-oxathian-2-yl)-1,3-thiazole (CID 79968729) is 4-(3-bromophenyl)-5-methyl-2-(1,4-oxathian-2-yl)-1,3-thiazole.
What is the SMILES notation for 4-(3-bromophenyl)-5-methyl-2-(1,4-oxathian-2-yl)-1,3-thiazole?
The canonical SMILES for 4-(3-bromophenyl)-5-methyl-2-(1,4-oxathian-2-yl)-1,3-thiazole is Cc1sc(C2CSCCO2)nc1-c1cccc(Br)c1.
What is the InChIKey of 4-(3-bromophenyl)-5-methyl-2-(1,4-oxathian-2-yl)-1,3-thiazole?
The InChIKey is XBNGMVPDDLBYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNOS2/c1-9-13(10-3-2-4-11(15)7-10)16-14(19-9)12-8-18-6-5-17-12/h2-4,7,12H,5-6,8H2,1H3.
What are the key properties of 4-(3-bromophenyl)-5-methyl-2-(1,4-oxathian-2-yl)-1,3-thiazole?
4-(3-bromophenyl)-5-methyl-2-(1,4-oxathian-2-yl)-1,3-thiazole has a molecular weight of 356.31 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-5-methyl-2-(1,4-oxathian-2-yl)-1,3-thiazole is sourced from PubChem (CID 79968729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).