(5Z)-3-butyl-2-butylimino-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one

C27H33ClN2O3S — CID 18838758

IUPAC(5Z)-3-butyl-2-butylimino-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one
SMILESCCCC/N=C1\S/C(=C\c2ccc(OCc3ccccc3Cl)c(OCC)c2)C(=O)N1CCCC
InChIInChI=1S/C27H33ClN2O3S/c1-4-7-15-29-27-30(16-8-5-2)26(31)25(34-27)18-20-13-14-23(24(17-20)32-6-3)33-19-21-11-9-10-12-22(21)28/h9-14,17-18H,4-8,15-16,19H2,1-3H3/b25-18-,29-27-
InChIKeyOHIHYYRPEOTRAF-YBQHNUSLSA-N
MW501.09 g/mol
LogP7.19
Rot. Bonds12

About (5Z)-3-butyl-2-butylimino-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one

(5Z)-3-butyl-2-butylimino-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 18838758) has the molecular formula C27H33ClN2O3S and a molecular weight of 501.09 g/mol. Its IUPAC name is (5Z)-3-butyl-2-butylimino-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-butyl-2-butylimino-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one
PubChem CID18838758
Molecular FormulaC27H33ClN2O3S
Molecular Weight501.09 g/mol
Exact Mass500.19
IUPAC Name(5Z)-3-butyl-2-butylimino-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one
SMILESCCCC/N=C1\S/C(=C\c2ccc(OCc3ccccc3Cl)c(OCC)c2)C(=O)N1CCCC
InChIInChI=1S/C27H33ClN2O3S/c1-4-7-15-29-27-30(16-8-5-2)26(31)25(34-27)18-20-13-14-23(24(17-20)32-6-3)33-19-21-11-9-10-12-22(21)28/h9-14,17-18H,4-8,15-16,19H2,1-3H3/b25-18-,29-27-
InChIKeyOHIHYYRPEOTRAF-YBQHNUSLSA-N
XLogP7.19
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.09
LogP ≤ 57.19
H-Bond Donors ≤ 50
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

(5Z)-3-butyl-2-butylimino-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 6528519
3-butyl-2-butylimino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 4515548
(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
CID 126222243
propyl 4-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19199586
3-butyl-2-butylimino-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 4515556
5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2932137
5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3108818
(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-[(2,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124664729
5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one
CID 3957936
(5Z)-3-(4-butylphenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 18837107
5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4760618
ethyl 4-[[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 6208877

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-butyl-2-butylimino-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-butyl-2-butylimino-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one (CID 18838758) is (5Z)-3-butyl-2-butylimino-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-butyl-2-butylimino-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-butyl-2-butylimino-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one is CCCC/N=C1\S/C(=C\c2ccc(OCc3ccccc3Cl)c(OCC)c2)C(=O)N1CCCC.
What is the InChIKey of (5Z)-3-butyl-2-butylimino-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is OHIHYYRPEOTRAF-YBQHNUSLSA-N. The full InChI is InChI=1S/C27H33ClN2O3S/c1-4-7-15-29-27-30(16-8-5-2)26(31)25(34-27)18-20-13-14-23(24(17-20)32-6-3)33-19-21-11-9-10-12-22(21)28/h9-14,17-18H,4-8,15-16,19H2,1-3H3/b25-18-,29-27-.
What are the key properties of (5Z)-3-butyl-2-butylimino-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one?
(5Z)-3-butyl-2-butylimino-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 501.09 g/mol, XLogP of 7.19, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-butyl-2-butylimino-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 18838758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).