(5E)-2-(3-chlorophenyl)imino-3-methyl-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one

C20H15ClN2O2S — CID 9486452

IUPAC(5E)-2-(3-chlorophenyl)imino-3-methyl-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESC#CCOc1ccccc1/C=C1/S/C(=N\c2cccc(Cl)c2)N(C)C1=O
InChIInChI=1S/C20H15ClN2O2S/c1-3-11-25-17-10-5-4-7-14(17)12-18-19(24)23(2)20(26-18)22-16-9-6-8-15(21)13-16/h1,4-10,12-13H,11H2,2H3/b18-12+,22-20-
InChIKeyUXDQFBNBNNTINB-FTIPTLOASA-N
MW382.87 g/mol
LogP4.59
Rot. Bonds4

About (5E)-2-(3-chlorophenyl)imino-3-methyl-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one

(5E)-2-(3-chlorophenyl)imino-3-methyl-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 9486452) has the molecular formula C20H15ClN2O2S and a molecular weight of 382.87 g/mol. Its IUPAC name is (5E)-2-(3-chlorophenyl)imino-3-methyl-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-(3-chlorophenyl)imino-3-methyl-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID9486452
Molecular FormulaC20H15ClN2O2S
Molecular Weight382.87 g/mol
Exact Mass382.05
IUPAC Name(5E)-2-(3-chlorophenyl)imino-3-methyl-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESC#CCOc1ccccc1/C=C1/S/C(=N\c2cccc(Cl)c2)N(C)C1=O
InChIInChI=1S/C20H15ClN2O2S/c1-3-11-25-17-10-5-4-7-14(17)12-18-19(24)23(2)20(26-18)22-16-9-6-8-15(21)13-16/h1,4-10,12-13H,11H2,2H3/b18-12+,22-20-
InChIKeyUXDQFBNBNNTINB-FTIPTLOASA-N
XLogP4.59
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.87
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(5E)-2-(3-chlorophenyl)imino-5-[(2,3-dichlorophenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 9486440
(5Z)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one
CID 126113030
3-[[(5E)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6207899
2-[2-[(E)-(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 9484863
(5E)-2-(3-chlorophenyl)imino-5-[(4-methoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 9486384
methyl 3-[[5-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3353155
(5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2-(2-chlorophenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 9486185
(5Z)-2-(3-chlorophenyl)imino-3-methyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 8556331
(5Z)-5-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one
CID 9485025
ethyl 3-[[5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 5204306
(5Z)-2-(4-chlorophenyl)imino-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137075046
(5E)-5-[(2-butoxyphenyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 9485073

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(3-chlorophenyl)imino-3-methyl-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-2-(3-chlorophenyl)imino-3-methyl-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 9486452) is (5E)-2-(3-chlorophenyl)imino-3-methyl-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-2-(3-chlorophenyl)imino-3-methyl-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-2-(3-chlorophenyl)imino-3-methyl-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one is C#CCOc1ccccc1/C=C1/S/C(=N\c2cccc(Cl)c2)N(C)C1=O.
What is the InChIKey of (5E)-2-(3-chlorophenyl)imino-3-methyl-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is UXDQFBNBNNTINB-FTIPTLOASA-N. The full InChI is InChI=1S/C20H15ClN2O2S/c1-3-11-25-17-10-5-4-7-14(17)12-18-19(24)23(2)20(26-18)22-16-9-6-8-15(21)13-16/h1,4-10,12-13H,11H2,2H3/b18-12+,22-20-.
What are the key properties of (5E)-2-(3-chlorophenyl)imino-3-methyl-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
(5E)-2-(3-chlorophenyl)imino-3-methyl-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 382.87 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-(3-chlorophenyl)imino-3-methyl-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 9486452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).