2-[2-[[2-(4-methoxyphenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile

C22H21N3O3S — CID 4570767

IUPAC2-[2-[[2-(4-methoxyphenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
SMILESCCCN1C(=O)C(=Cc2ccccc2OCC#N)S/C1=N\c1ccc(OC)cc1
InChIInChI=1S/C22H21N3O3S/c1-3-13-25-21(26)20(15-16-6-4-5-7-19(16)28-14-12-23)29-22(25)24-17-8-10-18(27-2)11-9-17/h4-11,15H,3,13-14H2,1-2H3/b20-15?,24-22-
InChIKeyCQAVLRBWHBFBDU-UBXODTPDSA-N
MW407.50 g/mol
LogP4.61
Rot. Bonds7

About 2-[2-[[2-(4-methoxyphenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile

2-[2-[[2-(4-methoxyphenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile (PubChem CID 4570767) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is 2-[2-[[2-(4-methoxyphenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[[2-(4-methoxyphenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
PubChem CID4570767
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name2-[2-[[2-(4-methoxyphenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
SMILESCCCN1C(=O)C(=Cc2ccccc2OCC#N)S/C1=N\c1ccc(OC)cc1
InChIInChI=1S/C22H21N3O3S/c1-3-13-25-21(26)20(15-16-6-4-5-7-19(16)28-14-12-23)29-22(25)24-17-8-10-18(27-2)11-9-17/h4-11,15H,3,13-14H2,1-2H3/b20-15?,24-22-
InChIKeyCQAVLRBWHBFBDU-UBXODTPDSA-N
XLogP4.61
TPSA74.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(3-butyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile
CID 71945351
(5E)-5-[(2-butoxyphenyl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one
CID 9485001
(5Z)-5-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one
CID 9485025
2-[2-ethoxy-4-[(Z)-(4-oxo-2-phenylimino-3-propyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile
CID 56696671
2-[2-methoxy-4-[[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
CID 4561595
2-[4-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
CID 4264773
2-[2-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126252458
5-[(2,4-diethoxyphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 1233200
(5Z)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126106746
(5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-propyl-1,3-thiazolidin-4-one
CID 18773513
(5E)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 1233070
5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 3651052

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(4-methoxyphenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-[[2-(4-methoxyphenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile (CID 4570767) is 2-[2-[[2-(4-methoxyphenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[[2-(4-methoxyphenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-[[2-(4-methoxyphenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile is CCCN1C(=O)C(=Cc2ccccc2OCC#N)S/C1=N\c1ccc(OC)cc1.
What is the InChIKey of 2-[2-[[2-(4-methoxyphenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile?
The InChIKey is CQAVLRBWHBFBDU-UBXODTPDSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-3-13-25-21(26)20(15-16-6-4-5-7-19(16)28-14-12-23)29-22(25)24-17-8-10-18(27-2)11-9-17/h4-11,15H,3,13-14H2,1-2H3/b20-15?,24-22-.
What are the key properties of 2-[2-[[2-(4-methoxyphenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile?
2-[2-[[2-(4-methoxyphenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile has a molecular weight of 407.50 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(4-methoxyphenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 4570767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).