methyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate

C15H10F4N2O3S2 — CID 156515821

IUPACmethyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(C(O)c2cn(SF)c3ccccc23)sc1C(F)(F)F
InChIInChI=1S/C15H10F4N2O3S2/c1-24-14(23)10-12(15(16,17)18)25-13(20-10)11(22)8-6-21(26-19)9-5-3-2-4-7(8)9/h2-6,11,22H,1H3
InChIKeyBBUWSOYJTMJUAH-UHFFFAOYSA-N
MW406.38 g/mol
LogP4.37
Rot. Bonds4

About methyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate

methyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate (PubChem CID 156515821) has the molecular formula C15H10F4N2O3S2 and a molecular weight of 406.38 g/mol. Its IUPAC name is methyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate
PubChem CID156515821
Molecular FormulaC15H10F4N2O3S2
Molecular Weight406.38 g/mol
Exact Mass406.01
IUPAC Namemethyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(C(O)c2cn(SF)c3ccccc23)sc1C(F)(F)F
InChIInChI=1S/C15H10F4N2O3S2/c1-24-14(23)10-12(15(16,17)18)25-13(20-10)11(22)8-6-21(26-19)9-5-3-2-4-7(8)9/h2-6,11,22H,1H3
InChIKeyBBUWSOYJTMJUAH-UHFFFAOYSA-N
XLogP4.37
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate (CID 156515821) is methyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate is COC(=O)c1nc(C(O)c2cn(SF)c3ccccc23)sc1C(F)(F)F.
What is the InChIKey of methyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
The InChIKey is BBUWSOYJTMJUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F4N2O3S2/c1-24-14(23)10-12(15(16,17)18)25-13(20-10)11(22)8-6-21(26-19)9-5-3-2-4-7(8)9/h2-6,11,22H,1H3.
What are the key properties of methyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
methyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate has a molecular weight of 406.38 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 156515821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).