5-[[6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methoxy]-5-oxopentanoic acid

C21H21FN2O6S — CID 155231632

IUPAC5-[[6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methoxy]-5-oxopentanoic acid
SMILESCC[C@H](O)c1csc(C(=O)c2cn(COC(=O)CCCC(=O)O)c3cc(F)ccc23)n1
InChIInChI=1S/C21H21FN2O6S/c1-2-17(25)15-10-31-21(23-15)20(29)14-9-24(16-8-12(22)6-7-13(14)16)11-30-19(28)5-3-4-18(26)27/h6-10,17,25H,2-5,11H2,1H3,(H,26,27)/t17-/m0/s1
InChIKeyRFCSOUCWPLGWEY-KRWDZBQOSA-N
MW448.47 g/mol
LogP3.67
Rot. Bonds10

About 5-[[6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methoxy]-5-oxopentanoic acid

5-[[6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methoxy]-5-oxopentanoic acid (PubChem CID 155231632) has the molecular formula C21H21FN2O6S and a molecular weight of 448.47 g/mol. Its IUPAC name is 5-[[6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methoxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methoxy]-5-oxopentanoic acid
PubChem CID155231632
Molecular FormulaC21H21FN2O6S
Molecular Weight448.47 g/mol
Exact Mass448.11
IUPAC Name5-[[6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methoxy]-5-oxopentanoic acid
SMILESCC[C@H](O)c1csc(C(=O)c2cn(COC(=O)CCCC(=O)O)c3cc(F)ccc23)n1
InChIInChI=1S/C21H21FN2O6S/c1-2-17(25)15-10-31-21(23-15)20(29)14-9-24(16-8-12(22)6-7-13(14)16)11-30-19(28)5-3-4-18(26)27/h6-10,17,25H,2-5,11H2,1H3,(H,26,27)/t17-/m0/s1
InChIKeyRFCSOUCWPLGWEY-KRWDZBQOSA-N
XLogP3.67
TPSA118.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methoxy]-5-oxopentanoic acid?
The IUPAC name of 5-[[6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methoxy]-5-oxopentanoic acid (CID 155231632) is 5-[[6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methoxy]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methoxy]-5-oxopentanoic acid?
The canonical SMILES for 5-[[6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methoxy]-5-oxopentanoic acid is CC[C@H](O)c1csc(C(=O)c2cn(COC(=O)CCCC(=O)O)c3cc(F)ccc23)n1.
What is the InChIKey of 5-[[6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methoxy]-5-oxopentanoic acid?
The InChIKey is RFCSOUCWPLGWEY-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21FN2O6S/c1-2-17(25)15-10-31-21(23-15)20(29)14-9-24(16-8-12(22)6-7-13(14)16)11-30-19(28)5-3-4-18(26)27/h6-10,17,25H,2-5,11H2,1H3,(H,26,27)/t17-/m0/s1.
What are the key properties of 5-[[6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methoxy]-5-oxopentanoic acid?
5-[[6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methoxy]-5-oxopentanoic acid has a molecular weight of 448.47 g/mol, XLogP of 3.67, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methoxy]-5-oxopentanoic acid is sourced from PubChem (CID 155231632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).