2-(3,4-dimethoxyphenyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazole

C18H15F3N2O2S2 — CID 41481026

IUPAC2-(3,4-dimethoxyphenyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazole
SMILESCOc1ccc(-c2nc(CSc3ccc(C(F)(F)F)cn3)cs2)cc1OC
InChIInChI=1S/C18H15F3N2O2S2/c1-24-14-5-3-11(7-15(14)25-2)17-23-13(10-27-17)9-26-16-6-4-12(8-22-16)18(19,20)21/h3-8,10H,9H2,1-2H3
InChIKeyHDKPIEUQDWCVCP-UHFFFAOYSA-N
MW412.46 g/mol
LogP5.53
Rot. Bonds6

About 2-(3,4-dimethoxyphenyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazole

2-(3,4-dimethoxyphenyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazole (PubChem CID 41481026) has the molecular formula C18H15F3N2O2S2 and a molecular weight of 412.46 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazole
PubChem CID41481026
Molecular FormulaC18H15F3N2O2S2
Molecular Weight412.46 g/mol
Exact Mass412.05
IUPAC Name2-(3,4-dimethoxyphenyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazole
SMILESCOc1ccc(-c2nc(CSc3ccc(C(F)(F)F)cn3)cs2)cc1OC
InChIInChI=1S/C18H15F3N2O2S2/c1-24-14-5-3-11(7-15(14)25-2)17-23-13(10-27-17)9-26-16-6-4-12(8-22-16)18(19,20)21/h3-8,10H,9H2,1-2H3
InChIKeyHDKPIEUQDWCVCP-UHFFFAOYSA-N
XLogP5.53
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.46
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3,4-dimethoxyphenyl)-N-pyridin-2-yl-1,3-thiazol-2-amine
CID 556017
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyridin-2-amine
CID 1092442
3-(3,4-Dimethoxyphenyl)-6-(pyridin-2-ylmethylsulfanyl)pyridazine
CID 3227972
4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-pyridin-3-yl-1,3-thiazole
CID 675494
3-(3,4-Dimethoxyphenyl)-6-(pyridin-3-ylmethylsulfanyl)pyridazine
CID 3227970
4-[2-(Pyridin-3-yl)-1,3-thiazol-4-yl]benzene-1,2-diol
CID 740464
4-(3,4-dimethoxyphenyl)-N-(3-methyl-2-pyridinyl)-2-thiazolamine
CID 973120
[4-(3,4-Dimethoxy-phenyl)-thiazol-2-yl]-(4-methyl-pyridin-2-yl)-amine
CID 2877445
4-[4-(3-Methoxyphenyl)-1,3-thiazol-2-yl]-2-propylpyridine
CID 7680155
4-[4-(2-Methoxyphenyl)-1,3-thiazol-2-yl]-2-propylpyridine
CID 8057056
3-(4-Methoxyphenyl)-5-[(2-methyl-4-thiazolyl)ethynyl]pyridine
CID 11673933
6,7-Dimethoxy-3-thiophen-3-ylisoquinoline
CID 25058227

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazole (CID 41481026) is 2-(3,4-dimethoxyphenyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazole is COc1ccc(-c2nc(CSc3ccc(C(F)(F)F)cn3)cs2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazole?
The InChIKey is HDKPIEUQDWCVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O2S2/c1-24-14-5-3-11(7-15(14)25-2)17-23-13(10-27-17)9-26-16-6-4-12(8-22-16)18(19,20)21/h3-8,10H,9H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazole?
2-(3,4-dimethoxyphenyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazole has a molecular weight of 412.46 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 41481026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).