5-bromo-2-[(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4-methyl-1,3-thiazole

C13H12BrFN2O2S2 — CID 136520091

IUPAC5-bromo-2-[(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4-methyl-1,3-thiazole
SMILESCc1nc(S(=O)(=O)N2CCc3c(F)cccc3C2)sc1Br
InChIInChI=1S/C13H12BrFN2O2S2/c1-8-12(14)20-13(16-8)21(18,19)17-6-5-10-9(7-17)3-2-4-11(10)15/h2-4H,5-7H2,1H3
InChIKeyCKLIYPVUDRPKCU-UHFFFAOYSA-N
MW391.29 g/mol
LogP3.10
Rot. Bonds2

About 5-bromo-2-[(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4-methyl-1,3-thiazole

5-bromo-2-[(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4-methyl-1,3-thiazole (PubChem CID 136520091) has the molecular formula C13H12BrFN2O2S2 and a molecular weight of 391.29 g/mol. Its IUPAC name is 5-bromo-2-[(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-bromo-2-[(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4-methyl-1,3-thiazole
PubChem CID136520091
Molecular FormulaC13H12BrFN2O2S2
Molecular Weight391.29 g/mol
Exact Mass389.95
IUPAC Name5-bromo-2-[(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4-methyl-1,3-thiazole
SMILESCc1nc(S(=O)(=O)N2CCc3c(F)cccc3C2)sc1Br
InChIInChI=1S/C13H12BrFN2O2S2/c1-8-12(14)20-13(16-8)21(18,19)17-6-5-10-9(7-17)3-2-4-11(10)15/h2-4H,5-7H2,1H3
InChIKeyCKLIYPVUDRPKCU-UHFFFAOYSA-N
XLogP3.10
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.29
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4-methyl-1,3-thiazole?
The IUPAC name of 5-bromo-2-[(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4-methyl-1,3-thiazole (CID 136520091) is 5-bromo-2-[(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 5-bromo-2-[(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4-methyl-1,3-thiazole?
The canonical SMILES for 5-bromo-2-[(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4-methyl-1,3-thiazole is Cc1nc(S(=O)(=O)N2CCc3c(F)cccc3C2)sc1Br.
What is the InChIKey of 5-bromo-2-[(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4-methyl-1,3-thiazole?
The InChIKey is CKLIYPVUDRPKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O2S2/c1-8-12(14)20-13(16-8)21(18,19)17-6-5-10-9(7-17)3-2-4-11(10)15/h2-4H,5-7H2,1H3.
What are the key properties of 5-bromo-2-[(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4-methyl-1,3-thiazole?
5-bromo-2-[(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4-methyl-1,3-thiazole has a molecular weight of 391.29 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 136520091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).