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

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Related Compounds

CID 155231670
CID 155231670
CID 155231671
CID 155231671
CID 156515793
CID 156515793
CID 156515821
CID 156515821
CID 156515839
CID 156515839
CID 156515852
CID 156515852
CID 156515860
CID 156515860
CID 156795817
CID 156795817
CID 156795844
CID 156795844
CID 158001215
CID 158001215
CID 164543098
CID 164543098
CID 10568371
CID 10568371

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).