2-(5-bromo-2-methoxyphenyl)-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole

C20H16BrFN4OS2 — CID 16542321

IUPAC2-(5-bromo-2-methoxyphenyl)-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
SMILESCOc1ccc(Br)cc1-c1nc(CSc2nnc(-c3ccc(F)cc3)n2C)cs1
InChIInChI=1S/C20H16BrFN4OS2/c1-26-18(12-3-6-14(22)7-4-12)24-25-20(26)29-11-15-10-28-19(23-15)16-9-13(21)5-8-17(16)27-2/h3-10H,11H2,1-2H3
InChIKeyFVCHVQQSAYDUAX-UHFFFAOYSA-N
MW491.41 g/mol
LogP5.81
Rot. Bonds6

About 2-(5-bromo-2-methoxyphenyl)-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole

2-(5-bromo-2-methoxyphenyl)-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (PubChem CID 16542321) has the molecular formula C20H16BrFN4OS2 and a molecular weight of 491.41 g/mol. Its IUPAC name is 2-(5-bromo-2-methoxyphenyl)-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(5-bromo-2-methoxyphenyl)-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
PubChem CID16542321
Molecular FormulaC20H16BrFN4OS2
Molecular Weight491.41 g/mol
Exact Mass489.99
IUPAC Name2-(5-bromo-2-methoxyphenyl)-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
SMILESCOc1ccc(Br)cc1-c1nc(CSc2nnc(-c3ccc(F)cc3)n2C)cs1
InChIInChI=1S/C20H16BrFN4OS2/c1-26-18(12-3-6-14(22)7-4-12)24-25-20(26)29-11-15-10-28-19(23-15)16-9-13(21)5-8-17(16)27-2/h3-10H,11H2,1-2H3
InChIKeyFVCHVQQSAYDUAX-UHFFFAOYSA-N
XLogP5.81
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.41
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(5-bromo-2-methoxyphenyl)-4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-1,3-thiazole
CID 2536629
3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 31456517
3-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-amine
CID 34967212
2-(3-methoxyphenyl)-4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 42989865
3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 7870112
2-(5-bromo-2-methoxyphenyl)-4-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 98419038
2-(3-bromophenyl)-4-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 16542348
2-(4-ethoxy-3-methoxyphenyl)-4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 37061583
2-(4-fluorophenyl)-4-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 31275785
4-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19731871
4-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 7897610
1-[3-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 2636406

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methoxyphenyl)-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-(5-bromo-2-methoxyphenyl)-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (CID 16542321) is 2-(5-bromo-2-methoxyphenyl)-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-(5-bromo-2-methoxyphenyl)-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-(5-bromo-2-methoxyphenyl)-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is COc1ccc(Br)cc1-c1nc(CSc2nnc(-c3ccc(F)cc3)n2C)cs1.
What is the InChIKey of 2-(5-bromo-2-methoxyphenyl)-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The InChIKey is FVCHVQQSAYDUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrFN4OS2/c1-26-18(12-3-6-14(22)7-4-12)24-25-20(26)29-11-15-10-28-19(23-15)16-9-13(21)5-8-17(16)27-2/h3-10H,11H2,1-2H3.
What are the key properties of 2-(5-bromo-2-methoxyphenyl)-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
2-(5-bromo-2-methoxyphenyl)-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole has a molecular weight of 491.41 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methoxyphenyl)-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 16542321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).