2-(2,3-dimethoxyphenyl)-4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-1,3-thiazole

C21H18FN3O2S2 — CID 46825563

IUPAC2-(2,3-dimethoxyphenyl)-4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-1,3-thiazole
SMILESCOc1cccc(-c2nc(CSc3ncc(-c4ccc(F)cc4)[nH]3)cs2)c1OC
InChIInChI=1S/C21H18FN3O2S2/c1-26-18-5-3-4-16(19(18)27-2)20-24-15(11-28-20)12-29-21-23-10-17(25-21)13-6-8-14(22)9-7-13/h3-11H,12H2,1-2H3,(H,23,25)
InChIKeyTYJQGLGZAFWGKC-UHFFFAOYSA-N
MW427.53 g/mol
LogP5.65
Rot. Bonds7

About 2-(2,3-dimethoxyphenyl)-4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-1,3-thiazole

2-(2,3-dimethoxyphenyl)-4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-1,3-thiazole (PubChem CID 46825563) has the molecular formula C21H18FN3O2S2 and a molecular weight of 427.53 g/mol. Its IUPAC name is 2-(2,3-dimethoxyphenyl)-4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(2,3-dimethoxyphenyl)-4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-1,3-thiazole
PubChem CID46825563
Molecular FormulaC21H18FN3O2S2
Molecular Weight427.53 g/mol
Exact Mass427.08
IUPAC Name2-(2,3-dimethoxyphenyl)-4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-1,3-thiazole
SMILESCOc1cccc(-c2nc(CSc3ncc(-c4ccc(F)cc4)[nH]3)cs2)c1OC
InChIInChI=1S/C21H18FN3O2S2/c1-26-18-5-3-4-16(19(18)27-2)20-24-15(11-28-20)12-29-21-23-10-17(25-21)13-6-8-14(22)9-7-13/h3-11H,12H2,1-2H3,(H,23,25)
InChIKeyTYJQGLGZAFWGKC-UHFFFAOYSA-N
XLogP5.65
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.53
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-Methoxyphenyl)-2-(4(5)-methyl-5(4)-imidazolylmethyl)thiazole
CID 3035572
4-(2-ethoxyphenyl)-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1,3-thiazole
CID 14742529
2-(1H-imidazol-5-ylmethyl)-4-(2-methoxyphenyl)-1,3-thiazole
CID 14742546
4-(3-methoxyphenyl)-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1,3-thiazole
CID 14742534
4-(1-methoxynaphthalen-2-yl)-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1,3-thiazole
CID 14742541
4-(2-methoxynaphthalen-1-yl)-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1,3-thiazole
CID 14742542
4-(2,6-dimethoxyphenyl)-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1,3-thiazole
CID 14742543
2-{[5-(4-methoxyphenyl)-2-phenyl-1H-imidazol-4-yl]thio}-N-1,3-thiazol-2-ylacetamide
CID 15945476
2-[4-[2-[5-[2-(3,4-Dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylethoxy]phenyl]-1,3-thiazole
CID 127029731
2-(1H-imidazol-2-yl)-4-(2''-(trifluoromethoxy)biphenyl-3-yl)thiazole
CID 135537663
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]pyridin-3-amine
CID 972982
3-(2-Methoxyphenyl)-6-phenylimidazo[2,1-b][1,3]thiazole
CID 118723465

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethoxyphenyl)-4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-(2,3-dimethoxyphenyl)-4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-1,3-thiazole (CID 46825563) is 2-(2,3-dimethoxyphenyl)-4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-(2,3-dimethoxyphenyl)-4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-(2,3-dimethoxyphenyl)-4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-1,3-thiazole is COc1cccc(-c2nc(CSc3ncc(-c4ccc(F)cc4)[nH]3)cs2)c1OC.
What is the InChIKey of 2-(2,3-dimethoxyphenyl)-4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-1,3-thiazole?
The InChIKey is TYJQGLGZAFWGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O2S2/c1-26-18-5-3-4-16(19(18)27-2)20-24-15(11-28-20)12-29-21-23-10-17(25-21)13-6-8-14(22)9-7-13/h3-11H,12H2,1-2H3,(H,23,25).
What are the key properties of 2-(2,3-dimethoxyphenyl)-4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-1,3-thiazole?
2-(2,3-dimethoxyphenyl)-4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-1,3-thiazole has a molecular weight of 427.53 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethoxyphenyl)-4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 46825563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).