(5E)-2-(4-fluorophenyl)imino-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-4-one

C23H15FN2O2S — CID 137080362

IUPAC(5E)-2-(4-fluorophenyl)imino-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-4-one
SMILESC#CCOc1ccc2ccccc2c1/C=C1/S/C(=N\c2ccc(F)cc2)NC1=O
InChIInChI=1S/C23H15FN2O2S/c1-2-13-28-20-12-7-15-5-3-4-6-18(15)19(20)14-21-22(27)26-23(29-21)25-17-10-8-16(24)9-11-17/h1,3-12,14H,13H2,(H,25,26,27)/b21-14+
InChIKeyNZGPRCGFFUJVGZ-KGENOOAVSA-N
MW402.45 g/mol
LogP4.88
Rot. Bonds4

About (5E)-2-(4-fluorophenyl)imino-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-4-one

(5E)-2-(4-fluorophenyl)imino-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137080362) has the molecular formula C23H15FN2O2S and a molecular weight of 402.45 g/mol. Its IUPAC name is (5E)-2-(4-fluorophenyl)imino-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-(4-fluorophenyl)imino-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-4-one
PubChem CID137080362
Molecular FormulaC23H15FN2O2S
Molecular Weight402.45 g/mol
Exact Mass402.08
IUPAC Name(5E)-2-(4-fluorophenyl)imino-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-4-one
SMILESC#CCOc1ccc2ccccc2c1/C=C1/S/C(=N\c2ccc(F)cc2)NC1=O
InChIInChI=1S/C23H15FN2O2S/c1-2-13-28-20-12-7-15-5-3-4-6-18(15)19(20)14-21-22(27)26-23(29-21)25-17-10-8-16(24)9-11-17/h1,3-12,14H,13H2,(H,25,26,27)/b21-14+
InChIKeyNZGPRCGFFUJVGZ-KGENOOAVSA-N
XLogP4.88
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.88
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

3-[[(5Z)-4-oxo-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 171362586
(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137080469
(5Z)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135403838
(5E)-2-(4-fluorophenyl)imino-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135618915
(5Z)-2-(4-methylphenyl)imino-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137074513
(5Z)-2-(4-chlorophenyl)imino-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137075046
5-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135533915
(5Z)-2-(3,4-dimethylphenyl)imino-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-4-one
CID 135619467
(5E)-2-(2,3-dichlorophenyl)imino-5-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidin-4-one
CID 137080793
[1-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl] benzenesulfonate
CID 137137638
(5Z)-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135841242
(5Z)-5-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137074800

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(4-fluorophenyl)imino-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-2-(4-fluorophenyl)imino-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-4-one (CID 137080362) is (5E)-2-(4-fluorophenyl)imino-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-2-(4-fluorophenyl)imino-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-2-(4-fluorophenyl)imino-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-4-one is C#CCOc1ccc2ccccc2c1/C=C1/S/C(=N\c2ccc(F)cc2)NC1=O.
What is the InChIKey of (5E)-2-(4-fluorophenyl)imino-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is NZGPRCGFFUJVGZ-KGENOOAVSA-N. The full InChI is InChI=1S/C23H15FN2O2S/c1-2-13-28-20-12-7-15-5-3-4-6-18(15)19(20)14-21-22(27)26-23(29-21)25-17-10-8-16(24)9-11-17/h1,3-12,14H,13H2,(H,25,26,27)/b21-14+.
What are the key properties of (5E)-2-(4-fluorophenyl)imino-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-4-one?
(5E)-2-(4-fluorophenyl)imino-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 402.45 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-(4-fluorophenyl)imino-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137080362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).