(5Z)-2-(4-methylphenyl)imino-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one

C20H16N2O2S — CID 137074513

IUPAC(5Z)-2-(4-methylphenyl)imino-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESC#CCOc1ccccc1/C=C1\S/C(=N/c2ccc(C)cc2)NC1=O
InChIInChI=1S/C20H16N2O2S/c1-3-12-24-17-7-5-4-6-15(17)13-18-19(23)22-20(25-18)21-16-10-8-14(2)9-11-16/h1,4-11,13H,12H2,2H3,(H,21,22,23)/b18-13-
InChIKeyKKPQOTLSTAXVQT-AQTBWJFISA-N
MW348.43 g/mol
LogP3.90
Rot. Bonds4

About (5Z)-2-(4-methylphenyl)imino-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(4-methylphenyl)imino-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137074513) has the molecular formula C20H16N2O2S and a molecular weight of 348.43 g/mol. Its IUPAC name is (5Z)-2-(4-methylphenyl)imino-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(4-methylphenyl)imino-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID137074513
Molecular FormulaC20H16N2O2S
Molecular Weight348.43 g/mol
Exact Mass348.09
IUPAC Name(5Z)-2-(4-methylphenyl)imino-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESC#CCOc1ccccc1/C=C1\S/C(=N/c2ccc(C)cc2)NC1=O
InChIInChI=1S/C20H16N2O2S/c1-3-12-24-17-7-5-4-6-15(17)13-18-19(23)22-20(25-18)21-16-10-8-14(2)9-11-16/h1,4-11,13H,12H2,2H3,(H,21,22,23)/b18-13-
InChIKeyKKPQOTLSTAXVQT-AQTBWJFISA-N
XLogP3.90
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 53.90
H-Bond Donors ≤ 51
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

(5Z)-2-(4-chlorophenyl)imino-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137075046
ethyl 2-[2-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 136794886
2-[2-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile
CID 135641352
2-[2-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
CID 137044393
4-[[2-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 135641422
(5E)-2-(4-fluorophenyl)imino-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-4-one
CID 137080362
(5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137080807
5-[[3-[(4-methylphenyl)methoxy]naphthalen-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 140534377
(5Z)-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135841242
(5E)-2-(4-bromophenyl)imino-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137063676
ethyl 2-[2-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137079508
[2-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzoate
CID 137069514

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-methylphenyl)imino-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(4-methylphenyl)imino-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 137074513) is (5Z)-2-(4-methylphenyl)imino-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(4-methylphenyl)imino-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(4-methylphenyl)imino-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one is C#CCOc1ccccc1/C=C1\S/C(=N/c2ccc(C)cc2)NC1=O.
What is the InChIKey of (5Z)-2-(4-methylphenyl)imino-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is KKPQOTLSTAXVQT-AQTBWJFISA-N. The full InChI is InChI=1S/C20H16N2O2S/c1-3-12-24-17-7-5-4-6-15(17)13-18-19(23)22-20(25-18)21-16-10-8-14(2)9-11-16/h1,4-11,13H,12H2,2H3,(H,21,22,23)/b18-13-.
What are the key properties of (5Z)-2-(4-methylphenyl)imino-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-(4-methylphenyl)imino-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 348.43 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(4-methylphenyl)imino-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137074513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).