5-[(Z)-(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-2-one

C18H16BrN3O3S — CID 135467614

IUPAC5-[(Z)-(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-2-one
SMILESO=C(Cn1c(O)c(/C=C2\C=Nc3ccc(Br)cc32)sc1=O)N1CCCC1
InChIInChI=1S/C18H16BrN3O3S/c19-12-3-4-14-13(8-12)11(9-20-14)7-15-17(24)22(18(25)26-15)10-16(23)21-5-1-2-6-21/h3-4,7-9,24H,1-2,5-6,10H2/b11-7+
InChIKeyWELYOMUSIBFLJH-YRNVUSSQSA-N
MW434.32 g/mol
LogP3.26
Rot. Bonds3

About 5-[(Z)-(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-2-one

5-[(Z)-(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-2-one (PubChem CID 135467614) has the molecular formula C18H16BrN3O3S and a molecular weight of 434.32 g/mol. Its IUPAC name is 5-[(Z)-(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-2-one.

Molecular Properties

Compound Name5-[(Z)-(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-2-one
PubChem CID135467614
Molecular FormulaC18H16BrN3O3S
Molecular Weight434.32 g/mol
Exact Mass433.01
IUPAC Name5-[(Z)-(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-2-one
SMILESO=C(Cn1c(O)c(/C=C2\C=Nc3ccc(Br)cc32)sc1=O)N1CCCC1
InChIInChI=1S/C18H16BrN3O3S/c19-12-3-4-14-13(8-12)11(9-20-14)7-15-17(24)22(18(25)26-15)10-16(23)21-5-1-2-6-21/h3-4,7-9,24H,1-2,5-6,10H2/b11-7+
InChIKeyWELYOMUSIBFLJH-YRNVUSSQSA-N
XLogP3.26
TPSA74.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-2-one?
The IUPAC name of 5-[(Z)-(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-2-one (CID 135467614) is 5-[(Z)-(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-2-one.
What is the SMILES notation for 5-[(Z)-(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-2-one?
The canonical SMILES for 5-[(Z)-(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-2-one is O=C(Cn1c(O)c(/C=C2\C=Nc3ccc(Br)cc32)sc1=O)N1CCCC1.
What is the InChIKey of 5-[(Z)-(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-2-one?
The InChIKey is WELYOMUSIBFLJH-YRNVUSSQSA-N. The full InChI is InChI=1S/C18H16BrN3O3S/c19-12-3-4-14-13(8-12)11(9-20-14)7-15-17(24)22(18(25)26-15)10-16(23)21-5-1-2-6-21/h3-4,7-9,24H,1-2,5-6,10H2/b11-7+.
What are the key properties of 5-[(Z)-(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-2-one?
5-[(Z)-(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-2-one has a molecular weight of 434.32 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-2-one is sourced from PubChem (CID 135467614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).