(5Z)-2-butylimino-5-[[3-chloro-4-(2-hydroxyethoxy)phenyl]methylidene]-3-phenyl-1,3-thiazolidin-4-one

C22H23ClN2O3S — CID 11441818

IUPAC(5Z)-2-butylimino-5-[[3-chloro-4-(2-hydroxyethoxy)phenyl]methylidene]-3-phenyl-1,3-thiazolidin-4-one
SMILESCCCC/N=C1\S/C(=C\c2ccc(OCCO)c(Cl)c2)C(=O)N1c1ccccc1
InChIInChI=1S/C22H23ClN2O3S/c1-2-3-11-24-22-25(17-7-5-4-6-8-17)21(27)20(29-22)15-16-9-10-19(18(23)14-16)28-13-12-26/h4-10,14-15,26H,2-3,11-13H2,1H3/b20-15-,24-22-
InChIKeyYVIPPOVTAAYHQZ-WELATPIXSA-N
MW430.96 g/mol
LogP4.99
Rot. Bonds8

About (5Z)-2-butylimino-5-[[3-chloro-4-(2-hydroxyethoxy)phenyl]methylidene]-3-phenyl-1,3-thiazolidin-4-one

(5Z)-2-butylimino-5-[[3-chloro-4-(2-hydroxyethoxy)phenyl]methylidene]-3-phenyl-1,3-thiazolidin-4-one (PubChem CID 11441818) has the molecular formula C22H23ClN2O3S and a molecular weight of 430.96 g/mol. Its IUPAC name is (5Z)-2-butylimino-5-[[3-chloro-4-(2-hydroxyethoxy)phenyl]methylidene]-3-phenyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-butylimino-5-[[3-chloro-4-(2-hydroxyethoxy)phenyl]methylidene]-3-phenyl-1,3-thiazolidin-4-one
PubChem CID11441818
Molecular FormulaC22H23ClN2O3S
Molecular Weight430.96 g/mol
Exact Mass430.11
IUPAC Name(5Z)-2-butylimino-5-[[3-chloro-4-(2-hydroxyethoxy)phenyl]methylidene]-3-phenyl-1,3-thiazolidin-4-one
SMILESCCCC/N=C1\S/C(=C\c2ccc(OCCO)c(Cl)c2)C(=O)N1c1ccccc1
InChIInChI=1S/C22H23ClN2O3S/c1-2-3-11-24-22-25(17-7-5-4-6-8-17)21(27)20(29-22)15-16-9-10-19(18(23)14-16)28-13-12-26/h4-10,14-15,26H,2-3,11-13H2,1H3/b20-15-,24-22-
InChIKeyYVIPPOVTAAYHQZ-WELATPIXSA-N
XLogP4.99
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.96
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[3-chloro-4-(2-hydroxyethoxy)phenyl]methylidene]-2-methylimino-3-phenyl-1,3-thiazolidin-4-one
CID 72569161
(5Z)-5-[[3-chloro-4-(2-hydroxyethoxy)phenyl]methylidene]-3-(2,3-dimethylphenyl)-2-propylimino-1,3-thiazolidin-4-one
CID 11751166
(5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-3-phenyl-2-propylimino-1,3-thiazolidin-4-one
CID 24956674
(5E)-5-[[3-chloro-4-[(2R)-2,3-dihydroxypropoxy]phenyl]methylidene]-3-(2-methylphenyl)-2-propylimino-1,3-thiazolidin-4-one
CID 96895197
5-[[3-chloro-4-[(2S)-2,3-dihydroxypropoxy]phenyl]methylidene]-3-(2-methylphenyl)-2-propylimino-1,3-thiazolidin-4-one
CID 162342648
(5E)-5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 126087091
(5Z)-5-[[3-(2-hydroxyethoxy)phenyl]methylidene]-3-phenyl-2-propan-2-ylimino-1,3-thiazolidin-4-one
CID 46237177
(5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2-methylimino-3-phenyl-1,3-thiazolidin-4-one
CID 46238365
(5Z)-3-butyl-2-butylimino-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 18838758
(5Z)-5-[(4-methoxy-3-methylphenyl)methylidene]-3-(2-methylphenyl)-2-propylimino-1,3-thiazolidin-4-one
CID 169132782
5-[[4-(3-hydroxypropoxy)phenyl]methylidene]-3-phenyl-2-propan-2-ylimino-1,3-thiazolidin-4-one
CID 75181878
3-butyl-2-butylimino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 4515548

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-butylimino-5-[[3-chloro-4-(2-hydroxyethoxy)phenyl]methylidene]-3-phenyl-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-butylimino-5-[[3-chloro-4-(2-hydroxyethoxy)phenyl]methylidene]-3-phenyl-1,3-thiazolidin-4-one (CID 11441818) is (5Z)-2-butylimino-5-[[3-chloro-4-(2-hydroxyethoxy)phenyl]methylidene]-3-phenyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-butylimino-5-[[3-chloro-4-(2-hydroxyethoxy)phenyl]methylidene]-3-phenyl-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-butylimino-5-[[3-chloro-4-(2-hydroxyethoxy)phenyl]methylidene]-3-phenyl-1,3-thiazolidin-4-one is CCCC/N=C1\S/C(=C\c2ccc(OCCO)c(Cl)c2)C(=O)N1c1ccccc1.
What is the InChIKey of (5Z)-2-butylimino-5-[[3-chloro-4-(2-hydroxyethoxy)phenyl]methylidene]-3-phenyl-1,3-thiazolidin-4-one?
The InChIKey is YVIPPOVTAAYHQZ-WELATPIXSA-N. The full InChI is InChI=1S/C22H23ClN2O3S/c1-2-3-11-24-22-25(17-7-5-4-6-8-17)21(27)20(29-22)15-16-9-10-19(18(23)14-16)28-13-12-26/h4-10,14-15,26H,2-3,11-13H2,1H3/b20-15-,24-22-.
What are the key properties of (5Z)-2-butylimino-5-[[3-chloro-4-(2-hydroxyethoxy)phenyl]methylidene]-3-phenyl-1,3-thiazolidin-4-one?
(5Z)-2-butylimino-5-[[3-chloro-4-(2-hydroxyethoxy)phenyl]methylidene]-3-phenyl-1,3-thiazolidin-4-one has a molecular weight of 430.96 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-butylimino-5-[[3-chloro-4-(2-hydroxyethoxy)phenyl]methylidene]-3-phenyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 11441818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).