methyl 5-bromo-2-[(1-fluorosulfanyl-6-methoxyindol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate

C15H12BrFN2O4S2 — CID 156515839

IUPACmethyl 5-bromo-2-[(1-fluorosulfanyl-6-methoxyindol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(C(O)c2cn(SF)c3cc(OC)ccc23)sc1Br
InChIInChI=1S/C15H12BrFN2O4S2/c1-22-7-3-4-8-9(6-19(25-17)10(8)5-7)12(20)14-18-11(13(16)24-14)15(21)23-2/h3-6,12,20H,1-2H3
InChIKeyWQMODKYWAVFTBJ-UHFFFAOYSA-N
MW447.31 g/mol
LogP4.12
Rot. Bonds5

About methyl 5-bromo-2-[(1-fluorosulfanyl-6-methoxyindol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate

methyl 5-bromo-2-[(1-fluorosulfanyl-6-methoxyindol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate (PubChem CID 156515839) has the molecular formula C15H12BrFN2O4S2 and a molecular weight of 447.31 g/mol. Its IUPAC name is methyl 5-bromo-2-[(1-fluorosulfanyl-6-methoxyindol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[(1-fluorosulfanyl-6-methoxyindol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate
PubChem CID156515839
Molecular FormulaC15H12BrFN2O4S2
Molecular Weight447.31 g/mol
Exact Mass445.94
IUPAC Namemethyl 5-bromo-2-[(1-fluorosulfanyl-6-methoxyindol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(C(O)c2cn(SF)c3cc(OC)ccc23)sc1Br
InChIInChI=1S/C15H12BrFN2O4S2/c1-22-7-3-4-8-9(6-19(25-17)10(8)5-7)12(20)14-18-11(13(16)24-14)15(21)23-2/h3-6,12,20H,1-2H3
InChIKeyWQMODKYWAVFTBJ-UHFFFAOYSA-N
XLogP4.12
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.31
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[(1-fluorosulfanyl-6-methoxyindol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-bromo-2-[(1-fluorosulfanyl-6-methoxyindol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate (CID 156515839) is methyl 5-bromo-2-[(1-fluorosulfanyl-6-methoxyindol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-[(1-fluorosulfanyl-6-methoxyindol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-bromo-2-[(1-fluorosulfanyl-6-methoxyindol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(C(O)c2cn(SF)c3cc(OC)ccc23)sc1Br.
What is the InChIKey of methyl 5-bromo-2-[(1-fluorosulfanyl-6-methoxyindol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate?
The InChIKey is WQMODKYWAVFTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2O4S2/c1-22-7-3-4-8-9(6-19(25-17)10(8)5-7)12(20)14-18-11(13(16)24-14)15(21)23-2/h3-6,12,20H,1-2H3.
What are the key properties of methyl 5-bromo-2-[(1-fluorosulfanyl-6-methoxyindol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate?
methyl 5-bromo-2-[(1-fluorosulfanyl-6-methoxyindol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate has a molecular weight of 447.31 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[(1-fluorosulfanyl-6-methoxyindol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 156515839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).