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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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).