5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-(3-phenylpropyl)-1,3-thiazol-2-one

C21H17BrN2O2S — CID 137126952

IUPAC5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-(3-phenylpropyl)-1,3-thiazol-2-one
SMILESO=c1sc(C=C2C=Nc3ccc(Br)cc32)c(O)n1CCCc1ccccc1
InChIInChI=1S/C21H17BrN2O2S/c22-16-8-9-18-17(12-16)15(13-23-18)11-19-20(25)24(21(26)27-19)10-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-13,25H,4,7,10H2
InChIKeySDTLMGPNYDEENH-UHFFFAOYSA-N
MW441.35 g/mol
LogP5.27
Rot. Bonds5

About 5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-(3-phenylpropyl)-1,3-thiazol-2-one

5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-(3-phenylpropyl)-1,3-thiazol-2-one (PubChem CID 137126952) has the molecular formula C21H17BrN2O2S and a molecular weight of 441.35 g/mol. Its IUPAC name is 5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-(3-phenylpropyl)-1,3-thiazol-2-one.

Molecular Properties

Compound Name5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-(3-phenylpropyl)-1,3-thiazol-2-one
PubChem CID137126952
Molecular FormulaC21H17BrN2O2S
Molecular Weight441.35 g/mol
Exact Mass440.02
IUPAC Name5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-(3-phenylpropyl)-1,3-thiazol-2-one
SMILESO=c1sc(C=C2C=Nc3ccc(Br)cc32)c(O)n1CCCc1ccccc1
InChIInChI=1S/C21H17BrN2O2S/c22-16-8-9-18-17(12-16)15(13-23-18)11-19-20(25)24(21(26)27-19)10-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-13,25H,4,7,10H2
InChIKeySDTLMGPNYDEENH-UHFFFAOYSA-N
XLogP5.27
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.35
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(Z)-(5-bromoindol-3-ylidene)methyl]-3-[(4-bromophenyl)methyl]-4-hydroxy-1,3-thiazol-2-one
CID 135440871
4-hydroxy-5-(indol-3-ylidenemethyl)-3-propyl-1,3-thiazol-2-one
CID 137085171
5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazol-2-one
CID 137168006
5-[(Z)-(5-bromoindol-3-ylidene)methyl]-3-[(2R)-butan-2-yl]-4-hydroxy-1,3-thiazol-2-one
CID 135572103
5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-[(4-methoxyphenyl)methyl]-1,3-thiazole-2-thione
CID 137126764
5-[(5-bromoindol-3-ylidene)methyl]-3-(2,5-dimethylpyrrol-1-yl)-4-hydroxy-1,3-thiazole-2-thione
CID 137126657
4-[(5-bromoindol-3-ylidene)methyl]-3-hydroxy-2-phenyl-1H-pyrazol-5-one
CID 137147657
3-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-oxo-1,3-thiazol-3-yl]-N-(1-hydroxy-3-phenylpropan-2-yl)propanamide
CID 135678608
4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-3-methyl-1,3-thiazol-2-one
CID 170996879
4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-3-(2-naphthalen-1-yloxyethyl)-1,3-thiazol-2-one
CID 135968366
6-[[2-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-oxo-1,3-thiazol-3-yl]acetyl]amino]hexanoic acid
CID 137262310
10-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]decanoic acid
CID 135948375

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-(3-phenylpropyl)-1,3-thiazol-2-one?
The IUPAC name of 5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-(3-phenylpropyl)-1,3-thiazol-2-one (CID 137126952) is 5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-(3-phenylpropyl)-1,3-thiazol-2-one.
What is the SMILES notation for 5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-(3-phenylpropyl)-1,3-thiazol-2-one?
The canonical SMILES for 5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-(3-phenylpropyl)-1,3-thiazol-2-one is O=c1sc(C=C2C=Nc3ccc(Br)cc32)c(O)n1CCCc1ccccc1.
What is the InChIKey of 5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-(3-phenylpropyl)-1,3-thiazol-2-one?
The InChIKey is SDTLMGPNYDEENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O2S/c22-16-8-9-18-17(12-16)15(13-23-18)11-19-20(25)24(21(26)27-19)10-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-13,25H,4,7,10H2.
What are the key properties of 5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-(3-phenylpropyl)-1,3-thiazol-2-one?
5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-(3-phenylpropyl)-1,3-thiazol-2-one has a molecular weight of 441.35 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-(3-phenylpropyl)-1,3-thiazol-2-one is sourced from PubChem (CID 137126952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).