2-[[2-chloro-4-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile

C21H17ClN2O3S — CID 6505207

IUPAC2-[[2-chloro-4-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile
SMILESCC(C)N1C(=O)S/C(=C\c2ccc(OCc3ccccc3C#N)c(Cl)c2)C1=O
InChIInChI=1S/C21H17ClN2O3S/c1-13(2)24-20(25)19(28-21(24)26)10-14-7-8-18(17(22)9-14)27-12-16-6-4-3-5-15(16)11-23/h3-10,13H,12H2,1-2H3/b19-10-
InChIKeyYUNVRHGUFYXFLA-GRSHGNNSSA-N
MW412.90 g/mol
LogP5.24
Rot. Bonds5

About 2-[[2-chloro-4-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile

2-[[2-chloro-4-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile (PubChem CID 6505207) has the molecular formula C21H17ClN2O3S and a molecular weight of 412.90 g/mol. Its IUPAC name is 2-[[2-chloro-4-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-chloro-4-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile
PubChem CID6505207
Molecular FormulaC21H17ClN2O3S
Molecular Weight412.90 g/mol
Exact Mass412.06
IUPAC Name2-[[2-chloro-4-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile
SMILESCC(C)N1C(=O)S/C(=C\c2ccc(OCc3ccccc3C#N)c(Cl)c2)C1=O
InChIInChI=1S/C21H17ClN2O3S/c1-13(2)24-20(25)19(28-21(24)26)10-14-7-8-18(17(22)9-14)27-12-16-6-4-3-5-15(16)11-23/h3-10,13H,12H2,1-2H3/b19-10-
InChIKeyYUNVRHGUFYXFLA-GRSHGNNSSA-N
XLogP5.24
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.90
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126061496
2-[[4-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzonitrile
CID 126026638
2-[[4-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dichlorophenoxy]methyl]benzonitrile
CID 126024366
(5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126066541
(5Z)-5-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126066134
(5Z)-5-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126063272
2-[[2-chloro-4-[[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 73372411
2-[[4-bromo-2-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 126019721
2-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126142388
propan-2-yl 2-[(5E)-5-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126115156
3-[[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 21228001
2-[[2-chloro-4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 126013438

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-4-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[2-chloro-4-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile (CID 6505207) is 2-[[2-chloro-4-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-chloro-4-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[2-chloro-4-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile is CC(C)N1C(=O)S/C(=C\c2ccc(OCc3ccccc3C#N)c(Cl)c2)C1=O.
What is the InChIKey of 2-[[2-chloro-4-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile?
The InChIKey is YUNVRHGUFYXFLA-GRSHGNNSSA-N. The full InChI is InChI=1S/C21H17ClN2O3S/c1-13(2)24-20(25)19(28-21(24)26)10-14-7-8-18(17(22)9-14)27-12-16-6-4-3-5-15(16)11-23/h3-10,13H,12H2,1-2H3/b19-10-.
What are the key properties of 2-[[2-chloro-4-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile?
2-[[2-chloro-4-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile has a molecular weight of 412.90 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-4-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 6505207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).