2-[(3-bromophenyl)methylsulfanylmethyl]-4,5-dimethyl-1,3-thiazole

C13H14BrNS2 — CID 75524867

IUPAC2-[(3-bromophenyl)methylsulfanylmethyl]-4,5-dimethyl-1,3-thiazole
SMILESCc1nc(CSCc2cccc(Br)c2)sc1C
InChIInChI=1S/C13H14BrNS2/c1-9-10(2)17-13(15-9)8-16-7-11-4-3-5-12(14)6-11/h3-6H,7-8H2,1-2H3
InChIKeyFLXHOVPQMZMHIY-UHFFFAOYSA-N
MW328.30 g/mol
LogP4.96
Rot. Bonds4

About 2-[(3-bromophenyl)methylsulfanylmethyl]-4,5-dimethyl-1,3-thiazole

2-[(3-bromophenyl)methylsulfanylmethyl]-4,5-dimethyl-1,3-thiazole (PubChem CID 75524867) has the molecular formula C13H14BrNS2 and a molecular weight of 328.30 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylsulfanylmethyl]-4,5-dimethyl-1,3-thiazole.

Molecular Properties

Compound Name2-[(3-bromophenyl)methylsulfanylmethyl]-4,5-dimethyl-1,3-thiazole
PubChem CID75524867
Molecular FormulaC13H14BrNS2
Molecular Weight328.30 g/mol
Exact Mass326.98
IUPAC Name2-[(3-bromophenyl)methylsulfanylmethyl]-4,5-dimethyl-1,3-thiazole
SMILESCc1nc(CSCc2cccc(Br)c2)sc1C
InChIInChI=1S/C13H14BrNS2/c1-9-10(2)17-13(15-9)8-16-7-11-4-3-5-12(14)6-11/h3-6H,7-8H2,1-2H3
InChIKeyFLXHOVPQMZMHIY-UHFFFAOYSA-N
XLogP4.96
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methylsulfanylmethyl]-4,5-dimethyl-1,3-thiazole?
The IUPAC name of 2-[(3-bromophenyl)methylsulfanylmethyl]-4,5-dimethyl-1,3-thiazole (CID 75524867) is 2-[(3-bromophenyl)methylsulfanylmethyl]-4,5-dimethyl-1,3-thiazole.
What is the SMILES notation for 2-[(3-bromophenyl)methylsulfanylmethyl]-4,5-dimethyl-1,3-thiazole?
The canonical SMILES for 2-[(3-bromophenyl)methylsulfanylmethyl]-4,5-dimethyl-1,3-thiazole is Cc1nc(CSCc2cccc(Br)c2)sc1C.
What is the InChIKey of 2-[(3-bromophenyl)methylsulfanylmethyl]-4,5-dimethyl-1,3-thiazole?
The InChIKey is FLXHOVPQMZMHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNS2/c1-9-10(2)17-13(15-9)8-16-7-11-4-3-5-12(14)6-11/h3-6H,7-8H2,1-2H3.
What are the key properties of 2-[(3-bromophenyl)methylsulfanylmethyl]-4,5-dimethyl-1,3-thiazole?
2-[(3-bromophenyl)methylsulfanylmethyl]-4,5-dimethyl-1,3-thiazole has a molecular weight of 328.30 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methylsulfanylmethyl]-4,5-dimethyl-1,3-thiazole is sourced from PubChem (CID 75524867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).