[(2R)-butan-2-yl] 2-[5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetate

C20H22N2O4S — CID 137021971

IUPAC[(2R)-butan-2-yl] 2-[5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetate
SMILESCCc1cccc2c1N=CC2=Cc1sc(=O)n(CC(=O)O[C@H](C)CC)c1O
InChIInChI=1S/C20H22N2O4S/c1-4-12(3)26-17(23)11-22-19(24)16(27-20(22)25)9-14-10-21-18-13(5-2)7-6-8-15(14)18/h6-10,12,24H,4-5,11H2,1-3H3/t12-/m1/s1
InChIKeyFHLMCUXNOHXYSV-GFCCVEGCSA-N
MW386.47 g/mol
LogP3.78
Rot. Bonds6

About [(2R)-butan-2-yl] 2-[5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetate

[(2R)-butan-2-yl] 2-[5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetate (PubChem CID 137021971) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is [(2R)-butan-2-yl] 2-[5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetate.

Molecular Properties

Compound Name[(2R)-butan-2-yl] 2-[5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetate
PubChem CID137021971
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name[(2R)-butan-2-yl] 2-[5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetate
SMILESCCc1cccc2c1N=CC2=Cc1sc(=O)n(CC(=O)O[C@H](C)CC)c1O
InChIInChI=1S/C20H22N2O4S/c1-4-12(3)26-17(23)11-22-19(24)16(27-20(22)25)9-14-10-21-18-13(5-2)7-6-8-15(14)18/h6-10,12,24H,4-5,11H2,1-3H3/t12-/m1/s1
InChIKeyFHLMCUXNOHXYSV-GFCCVEGCSA-N
XLogP3.78
TPSA80.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R)-butan-2-yl] 2-[5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetate?
The IUPAC name of [(2R)-butan-2-yl] 2-[5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetate (CID 137021971) is [(2R)-butan-2-yl] 2-[5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetate.
What is the SMILES notation for [(2R)-butan-2-yl] 2-[5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetate?
The canonical SMILES for [(2R)-butan-2-yl] 2-[5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetate is CCc1cccc2c1N=CC2=Cc1sc(=O)n(CC(=O)O[C@H](C)CC)c1O.
What is the InChIKey of [(2R)-butan-2-yl] 2-[5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetate?
The InChIKey is FHLMCUXNOHXYSV-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-4-12(3)26-17(23)11-22-19(24)16(27-20(22)25)9-14-10-21-18-13(5-2)7-6-8-15(14)18/h6-10,12,24H,4-5,11H2,1-3H3/t12-/m1/s1.
What are the key properties of [(2R)-butan-2-yl] 2-[5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetate?
[(2R)-butan-2-yl] 2-[5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetate has a molecular weight of 386.47 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-butan-2-yl] 2-[5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetate is sourced from PubChem (CID 137021971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).