(5Z)-5-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one

C23H22N2O3S — CID 9485025

IUPAC(5Z)-5-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one
SMILESC#CCOc1c(/C=C2\S/C(=N/c3ccccc3)N(CCC)C2=O)cccc1OC
InChIInChI=1S/C23H22N2O3S/c1-4-14-25-22(26)20(29-23(25)24-18-11-7-6-8-12-18)16-17-10-9-13-19(27-3)21(17)28-15-5-2/h2,6-13,16H,4,14-15H2,1,3H3/b20-16-,24-23+
InChIKeyNIWLJOKQPQGQOE-MCLTZNTQSA-N
MW406.51 g/mol
LogP4.72
Rot. Bonds7

About (5Z)-5-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one

(5Z)-5-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one (PubChem CID 9485025) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is (5Z)-5-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one
PubChem CID9485025
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC Name(5Z)-5-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one
SMILESC#CCOc1c(/C=C2\S/C(=N/c3ccccc3)N(CCC)C2=O)cccc1OC
InChIInChI=1S/C23H22N2O3S/c1-4-14-25-22(26)20(29-23(25)24-18-11-7-6-8-12-18)16-17-10-9-13-19(27-3)21(17)28-15-5-2/h2,6-13,16H,4,14-15H2,1,3H3/b20-16-,24-23+
InChIKeyNIWLJOKQPQGQOE-MCLTZNTQSA-N
XLogP4.72
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-5-[(3-methoxy-2-pentoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 4258753
5-[(2,3-dimethoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 3424626
(5E)-5-[(2-butoxyphenyl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one
CID 9485001
5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 3604637
4-[[(5E)-3-ethyl-5-[(3-methoxy-2-pentoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126067484
2-[2-[[2-(4-methoxyphenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
CID 4570767
(2S)-2-[2-[(Z)-(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]propanoic acid
CID 126248247
2-[2-[(3-butyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile
CID 71945351
(5E)-5-[(4-methoxynaphthalen-1-yl)methylidene]-2-(4-methylphenyl)imino-3-(2-phenylethyl)-1,3-thiazolidin-4-one
CID 124668759
(5Z)-2-(4-chlorophenyl)imino-5-[(4,8-dimethoxynaphthalen-1-yl)methylidene]-3-propyl-1,3-thiazolidin-4-one
CID 126090282
(5E)-2-(4-chlorophenyl)imino-5-[(3-methoxy-2-propoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 9486588
(2R)-2-[2-methoxy-6-[(Z)-[3-(3-morpholin-4-ylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 126255844

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one (CID 9485025) is (5Z)-5-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one is C#CCOc1c(/C=C2\S/C(=N/c3ccccc3)N(CCC)C2=O)cccc1OC.
What is the InChIKey of (5Z)-5-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one?
The InChIKey is NIWLJOKQPQGQOE-MCLTZNTQSA-N. The full InChI is InChI=1S/C23H22N2O3S/c1-4-14-25-22(26)20(29-23(25)24-18-11-7-6-8-12-18)16-17-10-9-13-19(27-3)21(17)28-15-5-2/h2,6-13,16H,4,14-15H2,1,3H3/b20-16-,24-23+.
What are the key properties of (5Z)-5-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one?
(5Z)-5-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one has a molecular weight of 406.51 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 9485025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).