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

C17H17FN2O3S2 — CID 156515793

IUPACmethyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-propan-2-yl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(C(O)c2cn(SF)c3ccccc23)sc1C(C)C
InChIInChI=1S/C17H17FN2O3S2/c1-9(2)15-13(17(22)23-3)19-16(24-15)14(21)11-8-20(25-18)12-7-5-4-6-10(11)12/h4-9,14,21H,1-3H3
InChIKeyAHMIVKXYZJTOHB-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.47
Rot. Bonds5

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

methyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-propan-2-yl-1,3-thiazole-4-carboxylate (PubChem CID 156515793) has the molecular formula C17H17FN2O3S2 and a molecular weight of 380.47 g/mol. Its IUPAC name is methyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-propan-2-yl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-propan-2-yl-1,3-thiazole-4-carboxylate
PubChem CID156515793
Molecular FormulaC17H17FN2O3S2
Molecular Weight380.47 g/mol
Exact Mass380.07
IUPAC Namemethyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-propan-2-yl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(C(O)c2cn(SF)c3ccccc23)sc1C(C)C
InChIInChI=1S/C17H17FN2O3S2/c1-9(2)15-13(17(22)23-3)19-16(24-15)14(21)11-8-20(25-18)12-7-5-4-6-10(11)12/h4-9,14,21H,1-3H3
InChIKeyAHMIVKXYZJTOHB-UHFFFAOYSA-N
XLogP4.47
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.47
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-propan-2-yl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-propan-2-yl-1,3-thiazole-4-carboxylate (CID 156515793) is methyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-propan-2-yl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-propan-2-yl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-propan-2-yl-1,3-thiazole-4-carboxylate is COC(=O)c1nc(C(O)c2cn(SF)c3ccccc23)sc1C(C)C.
What is the InChIKey of methyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-propan-2-yl-1,3-thiazole-4-carboxylate?
The InChIKey is AHMIVKXYZJTOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O3S2/c1-9(2)15-13(17(22)23-3)19-16(24-15)14(21)11-8-20(25-18)12-7-5-4-6-10(11)12/h4-9,14,21H,1-3H3.
What are the key properties of methyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-propan-2-yl-1,3-thiazole-4-carboxylate?
methyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-propan-2-yl-1,3-thiazole-4-carboxylate has a molecular weight of 380.47 g/mol, XLogP of 4.47, 5 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-propan-2-yl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 156515793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).