[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(1,3-thiazol-2-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid

C25H24BFN2O5S — CID 151835217

IUPAC[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(1,3-thiazol-2-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid
SMILESCOc1cc(/C=C2/C(C)=C(CC(=O)NCc3nccs3)c3cc(F)ccc32)cc(OC)c1B(O)O
InChIInChI=1S/C25H24BFN2O5S/c1-14-18(8-15-9-21(33-2)25(26(31)32)22(10-15)34-3)17-5-4-16(27)11-20(17)19(14)12-23(30)29-13-24-28-6-7-35-24/h4-11,31-32H,12-13H2,1-3H3,(H,29,30)/b18-8-
InChIKeySFMYGTCXWJNKDU-LSCVHKIXSA-N
MW494.35 g/mol
LogP3.01
Rot. Bonds8

About [4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(1,3-thiazol-2-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid

[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(1,3-thiazol-2-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid (PubChem CID 151835217) has the molecular formula C25H24BFN2O5S and a molecular weight of 494.35 g/mol. Its IUPAC name is [4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(1,3-thiazol-2-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid.

Molecular Properties

Compound Name[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(1,3-thiazol-2-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid
PubChem CID151835217
Molecular FormulaC25H24BFN2O5S
Molecular Weight494.35 g/mol
Exact Mass494.15
IUPAC Name[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(1,3-thiazol-2-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid
SMILESCOc1cc(/C=C2/C(C)=C(CC(=O)NCc3nccs3)c3cc(F)ccc32)cc(OC)c1B(O)O
InChIInChI=1S/C25H24BFN2O5S/c1-14-18(8-15-9-21(33-2)25(26(31)32)22(10-15)34-3)17-5-4-16(27)11-20(17)19(14)12-23(30)29-13-24-28-6-7-35-24/h4-11,31-32H,12-13H2,1-3H3,(H,29,30)/b18-8-
InChIKeySFMYGTCXWJNKDU-LSCVHKIXSA-N
XLogP3.01
TPSA100.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.35
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[4-[(Z)-[3-[2-(1,3-dioxolan-2-ylmethylamino)-2-oxoethyl]-5-fluoro-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;N-(1,3-dioxolan-2-ylmethyl)-2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2,6-dimethylinden-1-yl]acetamide;4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,3-oxathiolan-2-yl)butan-2-one;4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,3-thiazol-2-yl)butan-2-one
CID 163647828
N-[[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]methyl]-2-(1,3-thiazol-5-yl)acetamide
CID 147971095
2-[(3Z)-6-fluoro-3-[(4-hydroxy-3-methoxy-5-propylphenyl)methylidene]-2-methylinden-1-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 121424101
2-[(3Z)-6-fluoro-3-[[4-hydroxy-3-methoxy-5-(trifluoromethoxy)phenyl]methylidene]-2-methylinden-1-yl]-N-(1,3-thiazol-5-ylmethyl)acetamide
CID 150960311
2-[6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-(1H-pyrrol-2-ylmethyl)acetamide
CID 140722051
[4-[(Z)-[3-[2-(benzylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;2-[4-[(Z)-[5-fluoro-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid
CID 163852326
2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2,6-dimethylinden-1-yl]-N-(1,3-oxazol-4-ylmethyl)acetamide;2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2,6-dimethylinden-1-yl]-N-(1,3-thiazol-2-ylmethyl)acetamide;2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2,6-dimethylinden-1-yl]-N-(1,3-thiazol-5-ylmethyl)acetamide
CID 163529973
2-[6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 159473927
2-[(3Z)-3-[[4-[2-(dimethylamino)ethoxy]-3,5-dimethoxyphenyl]methylidene]-6-fluoro-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 150166514
2-[(3E)-3-[(3,5-dimethoxy-4-sulfanylphenyl)methylidene]-6-fluoro-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 121417845
methyl 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]acetate
CID 146909263
2-[(3E)-6-fluoro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetyl chloride
CID 22457010

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(1,3-thiazol-2-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid?
The IUPAC name of [4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(1,3-thiazol-2-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid (CID 151835217) is [4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(1,3-thiazol-2-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid.
What is the SMILES notation for [4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(1,3-thiazol-2-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid?
The canonical SMILES for [4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(1,3-thiazol-2-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid is COc1cc(/C=C2/C(C)=C(CC(=O)NCc3nccs3)c3cc(F)ccc32)cc(OC)c1B(O)O.
What is the InChIKey of [4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(1,3-thiazol-2-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid?
The InChIKey is SFMYGTCXWJNKDU-LSCVHKIXSA-N. The full InChI is InChI=1S/C25H24BFN2O5S/c1-14-18(8-15-9-21(33-2)25(26(31)32)22(10-15)34-3)17-5-4-16(27)11-20(17)19(14)12-23(30)29-13-24-28-6-7-35-24/h4-11,31-32H,12-13H2,1-3H3,(H,29,30)/b18-8-.
What are the key properties of [4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(1,3-thiazol-2-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid?
[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(1,3-thiazol-2-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid has a molecular weight of 494.35 g/mol, XLogP of 3.01, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(1,3-thiazol-2-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid is sourced from PubChem (CID 151835217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).