3-[[(5Z)-4-oxo-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate

C24H15N2O4S- — CID 171362586

IUPAC3-[[(5Z)-4-oxo-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESC#CCOc1ccc2ccccc2c1/C=C1\S/C(=N/c2cccc(C(=O)[O-])c2)NC1=O
InChIInChI=1S/C24H16N2O4S/c1-2-12-30-20-11-10-15-6-3-4-9-18(15)19(20)14-21-22(27)26-24(31-21)25-17-8-5-7-16(13-17)23(28)29/h1,3-11,13-14H,12H2,(H,28,29)(H,25,26,27)/p-1/b21-14-
InChIKeyULKMVQSOYDMDND-STZFKDTASA-M
MW427.46 g/mol
LogP3.11
Rot. Bonds5

About 3-[[(5Z)-4-oxo-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate

3-[[(5Z)-4-oxo-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 171362586) has the molecular formula C24H15N2O4S- and a molecular weight of 427.46 g/mol. Its IUPAC name is 3-[[(5Z)-4-oxo-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

Compound Name3-[[(5Z)-4-oxo-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate
PubChem CID171362586
Molecular FormulaC24H15N2O4S-
Molecular Weight427.46 g/mol
Exact Mass427.08
IUPAC Name3-[[(5Z)-4-oxo-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESC#CCOc1ccc2ccccc2c1/C=C1\S/C(=N/c2cccc(C(=O)[O-])c2)NC1=O
InChIInChI=1S/C24H16N2O4S/c1-2-12-30-20-11-10-15-6-3-4-9-18(15)19(20)14-21-22(27)26-24(31-21)25-17-8-5-7-16(13-17)23(28)29/h1,3-11,13-14H,12H2,(H,28,29)(H,25,26,27)/p-1/b21-14-
InChIKeyULKMVQSOYDMDND-STZFKDTASA-M
XLogP3.11
TPSA90.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.11
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(5E)-2-(4-fluorophenyl)imino-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-4-one
CID 137080362
(5Z)-2-(3,4-dimethylphenyl)imino-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-4-one
CID 135619467
[1-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl] naphthalene-1-carboxylate
CID 137043871
(5Z)-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135841242
3-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 135723087
(5Z)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135403838
[1-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]naphthalen-2-yl] naphthalene-1-carboxylate
CID 137043980
(5Z)-5-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137074800
(5Z)-2-(2,6-dimethylphenyl)imino-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-4-one
CID 135776721
[1-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl] benzenesulfonate
CID 137137638
(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

Frequently Asked Questions

What is the IUPAC name of 3-[[(5Z)-4-oxo-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate?
The IUPAC name of 3-[[(5Z)-4-oxo-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 171362586) is 3-[[(5Z)-4-oxo-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate.
What is the SMILES notation for 3-[[(5Z)-4-oxo-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate?
The canonical SMILES for 3-[[(5Z)-4-oxo-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate is C#CCOc1ccc2ccccc2c1/C=C1\S/C(=N/c2cccc(C(=O)[O-])c2)NC1=O.
What is the InChIKey of 3-[[(5Z)-4-oxo-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate?
The InChIKey is ULKMVQSOYDMDND-STZFKDTASA-M. The full InChI is InChI=1S/C24H16N2O4S/c1-2-12-30-20-11-10-15-6-3-4-9-18(15)19(20)14-21-22(27)26-24(31-21)25-17-8-5-7-16(13-17)23(28)29/h1,3-11,13-14H,12H2,(H,28,29)(H,25,26,27)/p-1/b21-14-.
What are the key properties of 3-[[(5Z)-4-oxo-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate?
3-[[(5Z)-4-oxo-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 427.46 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5Z)-4-oxo-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 171362586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).