2-[3-(3-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile

C25H22ClN3O4S — CID 4877980

IUPAC2-[3-(3-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile
SMILESCOc1cccc(C=c2sc(=C(C#N)C(=O)N3CCOCC3)n(-c3cccc(Cl)c3C)c2=O)c1
InChIInChI=1S/C25H22ClN3O4S/c1-16-20(26)7-4-8-21(16)29-24(31)22(14-17-5-3-6-18(13-17)32-2)34-25(29)19(15-27)23(30)28-9-11-33-12-10-28/h3-8,13-14H,9-12H2,1-2H3
InChIKeyHEBKJERXSBHERZ-UHFFFAOYSA-N
MW495.99 g/mol
LogP2.23
Rot. Bonds4

About 2-[3-(3-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile

2-[3-(3-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile (PubChem CID 4877980) has the molecular formula C25H22ClN3O4S and a molecular weight of 495.99 g/mol. Its IUPAC name is 2-[3-(3-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile.

Molecular Properties

Compound Name2-[3-(3-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile
PubChem CID4877980
Molecular FormulaC25H22ClN3O4S
Molecular Weight495.99 g/mol
Exact Mass495.10
IUPAC Name2-[3-(3-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile
SMILESCOc1cccc(C=c2sc(=C(C#N)C(=O)N3CCOCC3)n(-c3cccc(Cl)c3C)c2=O)c1
InChIInChI=1S/C25H22ClN3O4S/c1-16-20(26)7-4-8-21(16)29-24(31)22(14-17-5-3-6-18(13-17)32-2)34-25(29)19(15-27)23(30)28-9-11-33-12-10-28/h3-8,13-14H,9-12H2,1-2H3
InChIKeyHEBKJERXSBHERZ-UHFFFAOYSA-N
XLogP2.23
TPSA84.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.99
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
(2Z)-2-[(5E)-5-[(3-chlorophenyl)methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 2416058
2-[5-[(3-bromophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile
CID 3916649
2-[(5Z)-3-(3-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8652801
(2E)-2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile
CID 98391727
(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-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 91896426
(2Z)-2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 6281882
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
2-[(5E)-3-(3-chloro-2-methylphenyl)-5-[(4-cyanophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8652798
(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-[5-[(2,4-dichlorophenyl)methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 4039007

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile?
The IUPAC name of 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) is 2-[3-(3-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile.
What is the SMILES notation for 2-[3-(3-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile?
The canonical SMILES for 2-[3-(3-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile is COc1cccc(C=c2sc(=C(C#N)C(=O)N3CCOCC3)n(-c3cccc(Cl)c3C)c2=O)c1.
What is the InChIKey of 2-[3-(3-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile?
The InChIKey is HEBKJERXSBHERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O4S/c1-16-20(26)7-4-8-21(16)29-24(31)22(14-17-5-3-6-18(13-17)32-2)34-25(29)19(15-27)23(30)28-9-11-33-12-10-28/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of 2-[3-(3-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile?
2-[3-(3-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile has a molecular weight of 495.99 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile is sourced from PubChem (CID 4877980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).