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

C15H14FN3O3S2 — CID 156515852

IUPACmethyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-(methylamino)-1,3-thiazole-4-carboxylate
SMILESCNc1sc(C(O)c2cn(SF)c3ccccc23)nc1C(=O)OC
InChIInChI=1S/C15H14FN3O3S2/c1-17-13-11(15(21)22-2)18-14(23-13)12(20)9-7-19(24-16)10-6-4-3-5-8(9)10/h3-7,12,17,20H,1-2H3
InChIKeyGGVGTDPUVQGPCP-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.39
Rot. Bonds5

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

methyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-(methylamino)-1,3-thiazole-4-carboxylate (PubChem CID 156515852) has the molecular formula C15H14FN3O3S2 and a molecular weight of 367.43 g/mol. Its IUPAC name is methyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-(methylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-(methylamino)-1,3-thiazole-4-carboxylate
PubChem CID156515852
Molecular FormulaC15H14FN3O3S2
Molecular Weight367.43 g/mol
Exact Mass367.05
IUPAC Namemethyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-(methylamino)-1,3-thiazole-4-carboxylate
SMILESCNc1sc(C(O)c2cn(SF)c3ccccc23)nc1C(=O)OC
InChIInChI=1S/C15H14FN3O3S2/c1-17-13-11(15(21)22-2)18-14(23-13)12(20)9-7-19(24-16)10-6-4-3-5-8(9)10/h3-7,12,17,20H,1-2H3
InChIKeyGGVGTDPUVQGPCP-UHFFFAOYSA-N
XLogP3.39
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-(methylamino)-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
Ethyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 156515833
Methyl 5-(benzhydrylideneamino)-2-[(1-fluorosulfanyl-6-methoxycarbonylindol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate
CID 156515860
Methyl 5-bromo-2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate
CID 156795817
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
N-(2-hydroxy-2-(1-methyl-1H-indol-3-yl)ethyl)-2-phenylthiazole-4-carboxamide
CID 86264353
ethyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate
CID 20812240
2-[3-Amino-1-(2-phenylmethoxyethyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 70220999
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 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-(methylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-(methylamino)-1,3-thiazole-4-carboxylate (CID 156515852) is methyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-(methylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-(methylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-(methylamino)-1,3-thiazole-4-carboxylate is CNc1sc(C(O)c2cn(SF)c3ccccc23)nc1C(=O)OC.
What is the InChIKey of methyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-(methylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is GGVGTDPUVQGPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O3S2/c1-17-13-11(15(21)22-2)18-14(23-13)12(20)9-7-19(24-16)10-6-4-3-5-8(9)10/h3-7,12,17,20H,1-2H3.
What are the key properties of methyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-(methylamino)-1,3-thiazole-4-carboxylate?
methyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-(methylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 367.43 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-fluorosulfanylindol-3-yl)-hydroxymethyl]-5-(methylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 156515852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).