(5Z)-2-(4-chlorophenyl)imino-5-[(3,4-diethoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one

C21H21ClN2O3S — CID 1228744

IUPAC(5Z)-2-(4-chlorophenyl)imino-5-[(3,4-diethoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
SMILESCCOc1ccc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(C)C2=O)cc1OCC
InChIInChI=1S/C21H21ClN2O3S/c1-4-26-17-11-6-14(12-18(17)27-5-2)13-19-20(25)24(3)21(28-19)23-16-9-7-15(22)8-10-16/h6-13H,4-5H2,1-3H3/b19-13-,23-21+
InChIKeyOXDSBZFHJSJVIM-XMFNYGHISA-N
MW416.93 g/mol
LogP5.37
Rot. Bonds6

About (5Z)-2-(4-chlorophenyl)imino-5-[(3,4-diethoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one

(5Z)-2-(4-chlorophenyl)imino-5-[(3,4-diethoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one (PubChem CID 1228744) has the molecular formula C21H21ClN2O3S and a molecular weight of 416.93 g/mol. Its IUPAC name is (5Z)-2-(4-chlorophenyl)imino-5-[(3,4-diethoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(4-chlorophenyl)imino-5-[(3,4-diethoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
PubChem CID1228744
Molecular FormulaC21H21ClN2O3S
Molecular Weight416.93 g/mol
Exact Mass416.10
IUPAC Name(5Z)-2-(4-chlorophenyl)imino-5-[(3,4-diethoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
SMILESCCOc1ccc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(C)C2=O)cc1OCC
InChIInChI=1S/C21H21ClN2O3S/c1-4-26-17-11-6-14(12-18(17)27-5-2)13-19-20(25)24(3)21(28-19)23-16-9-7-15(22)8-10-16/h6-13H,4-5H2,1-3H3/b19-13-,23-21+
InChIKeyOXDSBZFHJSJVIM-XMFNYGHISA-N
XLogP5.37
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.93
LogP ≤ 55.37
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'}

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Related Compounds

(5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 9485816
4-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6207916
methyl 4-[[5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4764912
5-[(3-ethoxy-4-propoxyphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one
CID 2936569
(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 9485057
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one
CID 1233236
(5Z)-2-(4-chlorophenyl)imino-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-propyl-1,3-thiazolidin-4-one
CID 126085819
(2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-pyridin-2-ylimino-1,3-thiazolidin-4-one
CID 18841745
(2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
CID 18844216
ethyl 4-[[5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4765222
(5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 9485058
(5Z)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one
CID 126113030

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-chlorophenyl)imino-5-[(3,4-diethoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(4-chlorophenyl)imino-5-[(3,4-diethoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one (CID 1228744) is (5Z)-2-(4-chlorophenyl)imino-5-[(3,4-diethoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(4-chlorophenyl)imino-5-[(3,4-diethoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(4-chlorophenyl)imino-5-[(3,4-diethoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one is CCOc1ccc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(C)C2=O)cc1OCC.
What is the InChIKey of (5Z)-2-(4-chlorophenyl)imino-5-[(3,4-diethoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one?
The InChIKey is OXDSBZFHJSJVIM-XMFNYGHISA-N. The full InChI is InChI=1S/C21H21ClN2O3S/c1-4-26-17-11-6-14(12-18(17)27-5-2)13-19-20(25)24(3)21(28-19)23-16-9-7-15(22)8-10-16/h6-13H,4-5H2,1-3H3/b19-13-,23-21+.
What are the key properties of (5Z)-2-(4-chlorophenyl)imino-5-[(3,4-diethoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one?
(5Z)-2-(4-chlorophenyl)imino-5-[(3,4-diethoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one has a molecular weight of 416.93 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(4-chlorophenyl)imino-5-[(3,4-diethoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 1228744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).