(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one

C19H18ClN3O3S — CID 18843842

IUPAC(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2\S/C(=N/c3ccncc3Cl)N(CC)C2=O)ccc1O
InChIInChI=1S/C19H18ClN3O3S/c1-3-23-18(25)17(10-12-5-6-15(24)16(9-12)26-4-2)27-19(23)22-14-7-8-21-11-13(14)20/h5-11,24H,3-4H2,1-2H3/b17-10-,22-19+
InChIKeyJPONQRNCNMDMHJ-BQDZKJHTSA-N
MW403.89 g/mol
LogP4.46
Rot. Bonds5

About (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one

(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one (PubChem CID 18843842) has the molecular formula C19H18ClN3O3S and a molecular weight of 403.89 g/mol. Its IUPAC name is (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one
PubChem CID18843842
Molecular FormulaC19H18ClN3O3S
Molecular Weight403.89 g/mol
Exact Mass403.08
IUPAC Name(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2\S/C(=N/c3ccncc3Cl)N(CC)C2=O)ccc1O
InChIInChI=1S/C19H18ClN3O3S/c1-3-23-18(25)17(10-12-5-6-15(24)16(9-12)26-4-2)27-19(23)22-14-7-8-21-11-13(14)20/h5-11,24H,3-4H2,1-2H3/b17-10-,22-19+
InChIKeyJPONQRNCNMDMHJ-BQDZKJHTSA-N
XLogP4.46
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 18843739
(5Z)-2-[(3-chloro-4-pyridinyl)imino]-3-ethyl-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 18843784
(5Z)-2-[(3-chloro-4-pyridinyl)imino]-3-ethyl-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 18843830
(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 18843686
(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 9484583
(5E)-2-(2-chlorophenyl)imino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 9486213
(5Z)-2-[(3-chloro-4-pyridinyl)imino]-3-ethyl-5-[(2-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 18843775
(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-ethoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one
CID 18844066
5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-3-ethyl-1,3-thiazolidin-4-one
CID 1231712
(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-methylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 18843880
(5E)-3-ethyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 9484734
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-[(3-chloro-4-pyridinyl)imino]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one (CID 18843842) is (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one is CCOc1cc(/C=C2\S/C(=N/c3ccncc3Cl)N(CC)C2=O)ccc1O.
What is the InChIKey of (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one?
The InChIKey is JPONQRNCNMDMHJ-BQDZKJHTSA-N. The full InChI is InChI=1S/C19H18ClN3O3S/c1-3-23-18(25)17(10-12-5-6-15(24)16(9-12)26-4-2)27-19(23)22-14-7-8-21-11-13(14)20/h5-11,24H,3-4H2,1-2H3/b17-10-,22-19+.
What are the key properties of (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one?
(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one has a molecular weight of 403.89 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 18843842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).