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

C14H10BrFN2O3S2 — CID 156795817

IUPACmethyl 5-bromo-2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(C(O)c2cn(SF)c3ccccc23)sc1Br
InChIInChI=1S/C14H10BrFN2O3S2/c1-21-14(20)10-12(15)22-13(17-10)11(19)8-6-18(23-16)9-5-3-2-4-7(8)9/h2-6,11,19H,1H3
InChIKeyPYSYTFWRBCPGHO-UHFFFAOYSA-N
MW417.28 g/mol
LogP4.11
Rot. Bonds4

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

methyl 5-bromo-2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate (PubChem CID 156795817) has the molecular formula C14H10BrFN2O3S2 and a molecular weight of 417.28 g/mol. Its IUPAC name is methyl 5-bromo-2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate
PubChem CID156795817
Molecular FormulaC14H10BrFN2O3S2
Molecular Weight417.28 g/mol
Exact Mass415.93
IUPAC Namemethyl 5-bromo-2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(C(O)c2cn(SF)c3ccccc23)sc1Br
InChIInChI=1S/C14H10BrFN2O3S2/c1-21-14(20)10-12(15)22-13(17-10)11(19)8-6-18(23-16)9-5-3-2-4-7(8)9/h2-6,11,19H,1H3
InChIKeyPYSYTFWRBCPGHO-UHFFFAOYSA-N
XLogP4.11
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.28
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

Methyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-propan-2-yl-1,3-thiazole-4-carboxylate
CID 156515793
Methyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 156515821
Methyl 5-bromo-2-(1-fluorosulfanylindole-3-carbonyl)-1,3-thiazole-4-carboxylate
CID 156515822
Ethyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 156515833
Methyl 5-bromo-2-[(1-fluorosulfanyl-6-methoxyindol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate
CID 156515839
Methyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-(methylamino)-1,3-thiazole-4-carboxylate
CID 156515852
Methyl 5-(benzhydrylideneamino)-2-[(1-fluorosulfanyl-6-methoxycarbonylindol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate
CID 156515860
Methyl 2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 158001215
Methyl 5-(benzhydrylideneamino)-2-[(1-fluorosulfanylbenzo[g]indol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate
CID 164543098
ethyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate
CID 20812240
methyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate
CID 139497313
methyl 2-[(R)-hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate
CID 142162054

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-bromo-2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate (CID 156795817) is methyl 5-bromo-2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-bromo-2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(C(O)c2cn(SF)c3ccccc23)sc1Br.
What is the InChIKey of methyl 5-bromo-2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate?
The InChIKey is PYSYTFWRBCPGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN2O3S2/c1-21-14(20)10-12(15)22-13(17-10)11(19)8-6-18(23-16)9-5-3-2-4-7(8)9/h2-6,11,19H,1H3.
What are the key properties of methyl 5-bromo-2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate?
methyl 5-bromo-2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate has a molecular weight of 417.28 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 156795817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).