2-[5-[(3-bromophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile

C23H18BrN3O3S — CID 3916649

IUPAC2-[5-[(3-bromophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile
SMILESN#CC(C(=O)N1CCOCC1)=c1sc(=Cc2cccc(Br)c2)c(=O)n1-c1ccccc1
InChIInChI=1S/C23H18BrN3O3S/c24-17-6-4-5-16(13-17)14-20-22(29)27(18-7-2-1-3-8-18)23(31-20)19(15-25)21(28)26-9-11-30-12-10-26/h1-8,13-14H,9-12H2
InChIKeyXXPCSGLOBLHSCK-UHFFFAOYSA-N
MW496.39 g/mol
LogP2.02
Rot. Bonds3

About 2-[5-[(3-bromophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile

2-[5-[(3-bromophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile (PubChem CID 3916649) has the molecular formula C23H18BrN3O3S and a molecular weight of 496.39 g/mol. Its IUPAC name is 2-[5-[(3-bromophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile.

Molecular Properties

Compound Name2-[5-[(3-bromophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile
PubChem CID3916649
Molecular FormulaC23H18BrN3O3S
Molecular Weight496.39 g/mol
Exact Mass495.03
IUPAC Name2-[5-[(3-bromophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile
SMILESN#CC(C(=O)N1CCOCC1)=c1sc(=Cc2cccc(Br)c2)c(=O)n1-c1ccccc1
InChIInChI=1S/C23H18BrN3O3S/c24-17-6-4-5-16(13-17)14-20-22(29)27(18-7-2-1-3-8-18)23(31-20)19(15-25)21(28)26-9-11-30-12-10-26/h1-8,13-14H,9-12H2
InChIKeyXXPCSGLOBLHSCK-UHFFFAOYSA-N
XLogP2.02
TPSA75.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.39
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2Z)-2-[(5Z)-5-benzylidene-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile
CID 2021104
2-[5-[(2-ethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile
CID 4311206
2-[5-[(3-bromophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-fluorophenyl)acetamide
CID 3779709
(2Z)-2-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 91896426
2-[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile
CID 4710618
(2Z)-2-[(5E)-5-benzylidene-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 18209549
(2Z)-3-oxo-2-[(5Z)-4-oxo-3-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]-3-pyrrolidin-1-ylpropanenitrile
CID 2420909
2-[3-(3-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile
CID 4877980
(2Z)-2-[(5E)-5-benzylidene-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 18207005
(2Z)-2-[(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile
CID 6196978
2-[5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile
CID 4710393
(2Z)-2-[(5E)-5-[(3-bromophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile
CID 2317342

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3-bromophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile?
The IUPAC name of 2-[5-[(3-bromophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile (CID 3916649) is 2-[5-[(3-bromophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile.
What is the SMILES notation for 2-[5-[(3-bromophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile?
The canonical SMILES for 2-[5-[(3-bromophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile is N#CC(C(=O)N1CCOCC1)=c1sc(=Cc2cccc(Br)c2)c(=O)n1-c1ccccc1.
What is the InChIKey of 2-[5-[(3-bromophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile?
The InChIKey is XXPCSGLOBLHSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN3O3S/c24-17-6-4-5-16(13-17)14-20-22(29)27(18-7-2-1-3-8-18)23(31-20)19(15-25)21(28)26-9-11-30-12-10-26/h1-8,13-14H,9-12H2.
What are the key properties of 2-[5-[(3-bromophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile?
2-[5-[(3-bromophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile has a molecular weight of 496.39 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3-bromophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile is sourced from PubChem (CID 3916649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).