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

C13H9NO2S2 — CID 99891916

IUPAC(5Z)-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC#CCOc1ccc(/C=C2\SC(=S)NC2=O)cc1
InChIInChI=1S/C13H9NO2S2/c1-2-7-16-10-5-3-9(4-6-10)8-11-12(15)14-13(17)18-11/h1,3-6,8H,7H2,(H,14,15,17)/b11-8-
InChIKeyQREKGPHPIGGKCE-FLIBITNWSA-N
MW275.35 g/mol
LogP2.19
Rot. Bonds3

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

(5Z)-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 99891916) has the molecular formula C13H9NO2S2 and a molecular weight of 275.35 g/mol. Its IUPAC name is (5Z)-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID99891916
Molecular FormulaC13H9NO2S2
Molecular Weight275.35 g/mol
Exact Mass275.01
IUPAC Name(5Z)-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC#CCOc1ccc(/C=C2\SC(=S)NC2=O)cc1
InChIInChI=1S/C13H9NO2S2/c1-2-7-16-10-5-3-9(4-6-10)8-11-12(15)14-13(17)18-11/h1,3-6,8H,7H2,(H,14,15,17)/b11-8-
InChIKeyQREKGPHPIGGKCE-FLIBITNWSA-N
XLogP2.19
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Sklb-010
CID 5373936
(5E)-5-[4-(benzyloxy)benzylidene]-1,3-thiazolidine-2,4-dione
CID 5751075
5-(4-Methoxybenzylidene)rhodanine
CID 2787034
5-(p-Methoxybenzylidene)rhodanine
CID 1241606
(Z)-5-(4-ethoxybenzylidene)thiazolidine-2,4-dione
CID 5878179
(5Z)-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6076476
5-[3-(Benzyloxy)-4-methoxybenzylidene]-2-thioxo-1,3-thiazolidin-4-one
CID 1350270
(5E)-2-mercapto-5-(4-methoxybenzylidene)-1,3-thiazol-4(5H)-one
CID 1241605
5-[(3-Methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3095430
(5Z)-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6005649
(5Z)-5-(3-ethoxy-4-hydroxybenzylidene)-2-sulfanyl-1,3-thiazol-4(5H)-one
CID 1389487
(5Z)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1551238

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 99891916) is (5Z)-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is C#CCOc1ccc(/C=C2\SC(=S)NC2=O)cc1.
What is the InChIKey of (5Z)-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is QREKGPHPIGGKCE-FLIBITNWSA-N. The full InChI is InChI=1S/C13H9NO2S2/c1-2-7-16-10-5-3-9(4-6-10)8-11-12(15)14-13(17)18-11/h1,3-6,8H,7H2,(H,14,15,17)/b11-8-.
What are the key properties of (5Z)-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 275.35 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 99891916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).