2-[[2-iodo-6-methoxy-4-[(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile

C22H19IN2O3S2 — CID 5122815

IUPAC2-[[2-iodo-6-methoxy-4-[(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile
SMILESCCCN1C(=O)C(=Cc2cc(I)c(OCc3ccccc3C#N)c(OC)c2)SC1=S
InChIInChI=1S/C22H19IN2O3S2/c1-3-8-25-21(26)19(30-22(25)29)11-14-9-17(23)20(18(10-14)27-2)28-13-16-7-5-4-6-15(16)12-24/h4-7,9-11H,3,8,13H2,1-2H3
InChIKeyNXEFGNIJLFOJDV-UHFFFAOYSA-N
MW550.44 g/mol
LogP5.36
Rot. Bonds7

About 2-[[2-iodo-6-methoxy-4-[(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile

2-[[2-iodo-6-methoxy-4-[(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile (PubChem CID 5122815) has the molecular formula C22H19IN2O3S2 and a molecular weight of 550.44 g/mol. Its IUPAC name is 2-[[2-iodo-6-methoxy-4-[(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-iodo-6-methoxy-4-[(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile
PubChem CID5122815
Molecular FormulaC22H19IN2O3S2
Molecular Weight550.44 g/mol
Exact Mass549.99
IUPAC Name2-[[2-iodo-6-methoxy-4-[(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile
SMILESCCCN1C(=O)C(=Cc2cc(I)c(OCc3ccccc3C#N)c(OC)c2)SC1=S
InChIInChI=1S/C22H19IN2O3S2/c1-3-8-25-21(26)19(30-22(25)29)11-14-9-17(23)20(18(10-14)27-2)28-13-16-7-5-4-6-15(16)12-24/h4-7,9-11H,3,8,13H2,1-2H3
InChIKeyNXEFGNIJLFOJDV-UHFFFAOYSA-N
XLogP5.36
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.44
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[[2-iodo-6-methoxy-4-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 6535033
2-[[4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile
CID 126239252
2-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 50871186
2-[[2-iodo-6-methoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 126086283
2-[[2-iodo-6-methoxy-4-[(E)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 126350218
2-[[2-bromo-4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile
CID 3338123
2-[[4-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile
CID 50871306
N-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 6295397
2-[[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile
CID 50871398
3-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 126100609
(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126350065
methyl (2R)-2-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126104983

Frequently Asked Questions

What is the IUPAC name of 2-[[2-iodo-6-methoxy-4-[(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[2-iodo-6-methoxy-4-[(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile (CID 5122815) is 2-[[2-iodo-6-methoxy-4-[(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-iodo-6-methoxy-4-[(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[2-iodo-6-methoxy-4-[(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile is CCCN1C(=O)C(=Cc2cc(I)c(OCc3ccccc3C#N)c(OC)c2)SC1=S.
What is the InChIKey of 2-[[2-iodo-6-methoxy-4-[(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile?
The InChIKey is NXEFGNIJLFOJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19IN2O3S2/c1-3-8-25-21(26)19(30-22(25)29)11-14-9-17(23)20(18(10-14)27-2)28-13-16-7-5-4-6-15(16)12-24/h4-7,9-11H,3,8,13H2,1-2H3.
What are the key properties of 2-[[2-iodo-6-methoxy-4-[(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile?
2-[[2-iodo-6-methoxy-4-[(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile has a molecular weight of 550.44 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-iodo-6-methoxy-4-[(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 5122815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).