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

C20H14BrFN2OS3 — CID 2536629

IUPAC2-(5-bromo-2-methoxyphenyl)-4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-1,3-thiazole
SMILESCOc1ccc(Br)cc1-c1nc(CSc2nc(-c3ccc(F)cc3)cs2)cs1
InChIInChI=1S/C20H14BrFN2OS3/c1-25-18-7-4-13(21)8-16(18)19-23-15(9-26-19)10-27-20-24-17(11-28-20)12-2-5-14(22)6-3-12/h2-9,11H,10H2,1H3
InChIKeyHETALPNUFREOCD-UHFFFAOYSA-N
MW493.45 g/mol
LogP7.14
Rot. Bonds6

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

2-(5-bromo-2-methoxyphenyl)-4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-1,3-thiazole (PubChem CID 2536629) has the molecular formula C20H14BrFN2OS3 and a molecular weight of 493.45 g/mol. Its IUPAC name is 2-(5-bromo-2-methoxyphenyl)-4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(5-bromo-2-methoxyphenyl)-4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-1,3-thiazole
PubChem CID2536629
Molecular FormulaC20H14BrFN2OS3
Molecular Weight493.45 g/mol
Exact Mass491.94
IUPAC Name2-(5-bromo-2-methoxyphenyl)-4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-1,3-thiazole
SMILESCOc1ccc(Br)cc1-c1nc(CSc2nc(-c3ccc(F)cc3)cs2)cs1
InChIInChI=1S/C20H14BrFN2OS3/c1-25-18-7-4-13(21)8-16(18)19-23-15(9-26-19)10-27-20-24-17(11-28-20)12-2-5-14(22)6-3-12/h2-9,11H,10H2,1H3
InChIKeyHETALPNUFREOCD-UHFFFAOYSA-N
XLogP7.14
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.45
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(5-bromo-2-methoxyphenyl)-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 16542321
4-[(4-fluorophenyl)sulfanylmethyl]-2-(2-methoxyphenyl)-1,3-thiazole
CID 112775383
3-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]propan-1-amine
CID 116888272
2-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]-N-methylethanamine
CID 116888128
1-[4-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-2,6-dimethylpyrimidin-5-yl]ethanone
CID 112811827
N-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 60671972
2-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzothiazole
CID 9405825
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-(3,4-dimethoxyphenyl)-1,3-thiazole
CID 46339236
3-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]propanoic acid
CID 119911824
3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 31456517
4-[(4-bromo-2-fluorophenoxy)methyl]-2-(2,3-dimethoxyphenyl)-1,3-thiazole
CID 27352237
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]ethanone
CID 112810678

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methoxyphenyl)-4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-(5-bromo-2-methoxyphenyl)-4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-1,3-thiazole (CID 2536629) is 2-(5-bromo-2-methoxyphenyl)-4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-(5-bromo-2-methoxyphenyl)-4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-(5-bromo-2-methoxyphenyl)-4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-1,3-thiazole is COc1ccc(Br)cc1-c1nc(CSc2nc(-c3ccc(F)cc3)cs2)cs1.
What is the InChIKey of 2-(5-bromo-2-methoxyphenyl)-4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-1,3-thiazole?
The InChIKey is HETALPNUFREOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrFN2OS3/c1-25-18-7-4-13(21)8-16(18)19-23-15(9-26-19)10-27-20-24-17(11-28-20)12-2-5-14(22)6-3-12/h2-9,11H,10H2,1H3.
What are the key properties of 2-(5-bromo-2-methoxyphenyl)-4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-1,3-thiazole?
2-(5-bromo-2-methoxyphenyl)-4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-1,3-thiazole has a molecular weight of 493.45 g/mol, XLogP of 7.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methoxyphenyl)-4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 2536629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).