(5Z)-5-[(2-butoxyphenyl)methylidene]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one

C28H28N2O2S — CID 6070857

IUPAC(5Z)-5-[(2-butoxyphenyl)methylidene]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCCCCOc1ccccc1/C=C1\S/C(=N\c2cccc(C)c2)N(c2cccc(C)c2)C1=O
InChIInChI=1S/C28H28N2O2S/c1-4-5-16-32-25-15-7-6-12-22(25)19-26-27(31)30(24-14-9-11-21(3)18-24)28(33-26)29-23-13-8-10-20(2)17-23/h6-15,17-19H,4-5,16H2,1-3H3/b26-19-,29-28-
InChIKeyAQJQBDIWFWMYQD-DSTPSKMHSA-N
MW456.61 g/mol
LogP7.29
Rot. Bonds7

About (5Z)-5-[(2-butoxyphenyl)methylidene]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one

(5Z)-5-[(2-butoxyphenyl)methylidene]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 6070857) has the molecular formula C28H28N2O2S and a molecular weight of 456.61 g/mol. Its IUPAC name is (5Z)-5-[(2-butoxyphenyl)methylidene]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(2-butoxyphenyl)methylidene]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID6070857
Molecular FormulaC28H28N2O2S
Molecular Weight456.61 g/mol
Exact Mass456.19
IUPAC Name(5Z)-5-[(2-butoxyphenyl)methylidene]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCCCCOc1ccccc1/C=C1\S/C(=N\c2cccc(C)c2)N(c2cccc(C)c2)C1=O
InChIInChI=1S/C28H28N2O2S/c1-4-5-16-32-25-15-7-6-12-22(25)19-26-27(31)30(24-14-9-11-21(3)18-24)28(33-26)29-23-13-8-10-20(2)17-23/h6-15,17-19H,4-5,16H2,1-3H3/b26-19-,29-28-
InChIKeyAQJQBDIWFWMYQD-DSTPSKMHSA-N
XLogP7.29
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.61
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(2,3-dichlorophenyl)methylidene]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 5057266
(5E)-5-[(2-butoxyphenyl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one
CID 9485001
(5E)-5-[(2-butoxyphenyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 9485073
(5E)-5-[(2-butoxyphenyl)methylidene]-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-1,3-thiazolidine-2,4-dione
CID 16648477
(5E)-2-(3,4-dimethylphenyl)imino-3-ethyl-5-[(2-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 8990595
(5E)-5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126336421
(5Z)-5-[(2,5-dimethylfuran-3-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 21374273
(5Z)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 6522051
5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 4113410
(5Z)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 126125335
2-[2-[(3-butyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile
CID 71945351
(5Z)-3-(4-methylphenyl)-2-(4-methylphenyl)imino-5-(naphthalen-1-ylmethylidene)-1,3-thiazolidin-4-one
CID 44886232

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2-butoxyphenyl)methylidene]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(2-butoxyphenyl)methylidene]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one (CID 6070857) is (5Z)-5-[(2-butoxyphenyl)methylidene]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(2-butoxyphenyl)methylidene]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(2-butoxyphenyl)methylidene]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one is CCCCOc1ccccc1/C=C1\S/C(=N\c2cccc(C)c2)N(c2cccc(C)c2)C1=O.
What is the InChIKey of (5Z)-5-[(2-butoxyphenyl)methylidene]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is AQJQBDIWFWMYQD-DSTPSKMHSA-N. The full InChI is InChI=1S/C28H28N2O2S/c1-4-5-16-32-25-15-7-6-12-22(25)19-26-27(31)30(24-14-9-11-21(3)18-24)28(33-26)29-23-13-8-10-20(2)17-23/h6-15,17-19H,4-5,16H2,1-3H3/b26-19-,29-28-.
What are the key properties of (5Z)-5-[(2-butoxyphenyl)methylidene]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one?
(5Z)-5-[(2-butoxyphenyl)methylidene]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 456.61 g/mol, XLogP of 7.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2-butoxyphenyl)methylidene]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 6070857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).