ethyl 2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate

C21H18FN3O4S2 — CID 121457735

IUPACethyl 2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-n2cc(Cc3ccc(S(N)(=O)=O)cc3)c3cc(F)ccc32)n1
InChIInChI=1S/C21H18FN3O4S2/c1-2-29-20(26)18-12-30-21(24-18)25-11-14(17-10-15(22)5-8-19(17)25)9-13-3-6-16(7-4-13)31(23,27)28/h3-8,10-12H,2,9H2,1H3,(H2,23,27,28)
InChIKeyGEGUSRFPIGLIBG-UHFFFAOYSA-N
MW459.52 g/mol
LogP3.64
Rot. Bonds6

About ethyl 2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate (PubChem CID 121457735) has the molecular formula C21H18FN3O4S2 and a molecular weight of 459.52 g/mol. Its IUPAC name is ethyl 2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate
PubChem CID121457735
Molecular FormulaC21H18FN3O4S2
Molecular Weight459.52 g/mol
Exact Mass459.07
IUPAC Nameethyl 2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-n2cc(Cc3ccc(S(N)(=O)=O)cc3)c3cc(F)ccc32)n1
InChIInChI=1S/C21H18FN3O4S2/c1-2-29-20(26)18-12-30-21(24-18)25-11-14(17-10-15(22)5-8-19(17)25)9-13-3-6-16(7-4-13)31(23,27)28/h3-8,10-12H,2,9H2,1H3,(H2,23,27,28)
InChIKeyGEGUSRFPIGLIBG-UHFFFAOYSA-N
XLogP3.64
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate (CID 121457735) is ethyl 2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(-n2cc(Cc3ccc(S(N)(=O)=O)cc3)c3cc(F)ccc32)n1.
What is the InChIKey of ethyl 2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is GEGUSRFPIGLIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O4S2/c1-2-29-20(26)18-12-30-21(24-18)25-11-14(17-10-15(22)5-8-19(17)25)9-13-3-6-16(7-4-13)31(23,27)28/h3-8,10-12H,2,9H2,1H3,(H2,23,27,28).
What are the key properties of ethyl 2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 459.52 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 121457735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).