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

C19H18ClN3O3S — CID 18843686

IUPAC(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
SMILESCCOc1ccc(/C=C2\S/C(=N/c3ccncc3Cl)N(C)C2=O)cc1OC
InChIInChI=1S/C19H18ClN3O3S/c1-4-26-15-6-5-12(9-16(15)25-3)10-17-18(24)23(2)19(27-17)22-14-7-8-21-11-13(14)20/h5-11H,4H2,1-3H3/b17-10-,22-19+
InChIKeyCRMBPAALARIVBV-BQDZKJHTSA-N
MW403.89 g/mol
LogP4.38
Rot. Bonds5

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

(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one (PubChem CID 18843686) 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-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
PubChem CID18843686
Molecular FormulaC19H18ClN3O3S
Molecular Weight403.89 g/mol
Exact Mass403.08
IUPAC Name(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
SMILESCCOc1ccc(/C=C2\S/C(=N/c3ccncc3Cl)N(C)C2=O)cc1OC
InChIInChI=1S/C19H18ClN3O3S/c1-4-26-15-6-5-12(9-16(15)25-3)10-17-18(24)23(2)19(27-17)22-14-7-8-21-11-13(14)20/h5-11H,4H2,1-3H3/b17-10-,22-19+
InChIKeyCRMBPAALARIVBV-BQDZKJHTSA-N
XLogP4.38
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 54.38
H-Bond Donors ≤ 50
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-methyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 18843736
(2E,5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-2-pyridin-2-ylimino-1,3-thiazolidin-4-one
CID 18841730
(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one
CID 18843842
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one
CID 1233236
(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 9485057
(5Z)-2-(4-chlorophenyl)imino-5-[(3,4-diethoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 1228744
(5E)-2-(2-chlorophenyl)imino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 9486213
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-3-methyl-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 9486781
4-[(Z)-[2-[(3-chloro-4-pyridinyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 18843723
(5Z)-2-[(3-chloro-4-pyridinyl)imino]-3-ethyl-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 18843784
(5Z)-2-(2-ethylphenyl)imino-5-[(3-methoxy-4-propoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 8990648

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one (CID 18843686) is (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one is CCOc1ccc(/C=C2\S/C(=N/c3ccncc3Cl)N(C)C2=O)cc1OC.
What is the InChIKey of (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one?
The InChIKey is CRMBPAALARIVBV-BQDZKJHTSA-N. The full InChI is InChI=1S/C19H18ClN3O3S/c1-4-26-15-6-5-12(9-16(15)25-3)10-17-18(24)23(2)19(27-17)22-14-7-8-21-11-13(14)20/h5-11H,4H2,1-3H3/b17-10-,22-19+.
What are the key properties of (5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one?
(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one has a molecular weight of 403.89 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 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-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 18843686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).