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

C16H15FN2O3S2 — CID 156515833

IUPACethyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C(O)c2cn(SF)c3ccccc23)sc1C
InChIInChI=1S/C16H15FN2O3S2/c1-3-22-16(21)13-9(2)23-15(18-13)14(20)11-8-19(24-17)12-7-5-4-6-10(11)12/h4-8,14,20H,3H2,1-2H3
InChIKeyNDAJWQDPGXXFPA-UHFFFAOYSA-N
MW366.44 g/mol
LogP4.05
Rot. Bonds5

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

ethyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 156515833) has the molecular formula C16H15FN2O3S2 and a molecular weight of 366.44 g/mol. Its IUPAC name is ethyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID156515833
Molecular FormulaC16H15FN2O3S2
Molecular Weight366.44 g/mol
Exact Mass366.05
IUPAC Nameethyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C(O)c2cn(SF)c3ccccc23)sc1C
InChIInChI=1S/C16H15FN2O3S2/c1-3-22-16(21)13-9(2)23-15(18-13)14(20)11-8-19(24-17)12-7-5-4-6-10(11)12/h4-8,14,20H,3H2,1-2H3
InChIKeyNDAJWQDPGXXFPA-UHFFFAOYSA-N
XLogP4.05
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-methyl-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

ethyl 2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 159174881
ethyl 1-fluorosulfanyl-4-methylimidazole-2-carboxylate
CID 142317096
ethyl 2-[cyclopropyl(methoxy)methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 116705209
ethyl 2-(1-aminobutyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 116527156
ethyl 5-methyl-2-pyridin-4-yl-1,3-thiazole-4-carboxylate
CID 112693784
ethyl 2-[cyclohexyl(methoxy)methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 116744481
ethyl 5-aminotriazolo[1,5-a]quinazoline-3-carboxylate
CID 10848731
ethyl 5-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 116526140
diethyl 9-ethylpyrido[2,3-b]indole-2,3-dicarboxylate
CID 15309070
ethyl 5-methyl-2-(1-phenylcyclopropyl)-1,3-thiazole-4-carboxylate
CID 116526208
ethyl 2-chloro-5-methyl-1,3-thiazole-4-carboxylate
CID 53302340
ethane;ethyl 2-amino-5-methyl-1,3-thiazole-4-carboxylate
CID 145143337

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-methyl-1,3-thiazole-4-carboxylate (CID 156515833) is ethyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-methyl-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(C(O)c2cn(SF)c3ccccc23)sc1C.
What is the InChIKey of ethyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is NDAJWQDPGXXFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O3S2/c1-3-22-16(21)13-9(2)23-15(18-13)14(20)11-8-19(24-17)12-7-5-4-6-10(11)12/h4-8,14,20H,3H2,1-2H3.
What are the key properties of ethyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-methyl-1,3-thiazole-4-carboxylate?
ethyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 366.44 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 156515833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).