3-phenyl-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C23H15NO2S2 — CID 2919178

IUPAC3-phenyl-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC#CCOc1ccc2ccccc2c1C=C1SC(=S)N(c2ccccc2)C1=O
InChIInChI=1S/C23H15NO2S2/c1-2-14-26-20-13-12-16-8-6-7-11-18(16)19(20)15-21-22(25)24(23(27)28-21)17-9-4-3-5-10-17/h1,3-13,15H,14H2
InChIKeyDQKYCVIALFZICE-UHFFFAOYSA-N
MW401.51 g/mol
LogP5.26
Rot. Bonds4

About 3-phenyl-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-phenyl-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2919178) has the molecular formula C23H15NO2S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 3-phenyl-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-phenyl-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2919178
Molecular FormulaC23H15NO2S2
Molecular Weight401.51 g/mol
Exact Mass401.05
IUPAC Name3-phenyl-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC#CCOc1ccc2ccccc2c1C=C1SC(=S)N(c2ccccc2)C1=O
InChIInChI=1S/C23H15NO2S2/c1-2-14-26-20-13-12-16-8-6-7-11-18(16)19(20)15-21-22(25)24(23(27)28-21)17-9-4-3-5-10-17/h1,3-13,15H,14H2
InChIKeyDQKYCVIALFZICE-UHFFFAOYSA-N
XLogP5.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.26
H-Bond Donors ≤ 50
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

5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 2913952
(5E)-5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126336421
(5E)-3-(2-methylphenyl)-5-[(2-propoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719642
(5Z)-3-[4-(dimethylamino)phenyl]-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719747
5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4217368
3-(3-fluorophenyl)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3117417
(5E)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126019540
(5E)-3-(3,4-dimethylphenyl)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18772601
(5Z)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126333468
(5E)-5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345819
(5E)-5-[(2-methoxynaphthalen-1-yl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126336354
(5Z)-3-(3,4-dichlorophenyl)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126340804

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-phenyl-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2919178) is 3-phenyl-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-phenyl-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-phenyl-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is C#CCOc1ccc2ccccc2c1C=C1SC(=S)N(c2ccccc2)C1=O.
What is the InChIKey of 3-phenyl-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is DQKYCVIALFZICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15NO2S2/c1-2-14-26-20-13-12-16-8-6-7-11-18(16)19(20)15-21-22(25)24(23(27)28-21)17-9-4-3-5-10-17/h1,3-13,15H,14H2.
What are the key properties of 3-phenyl-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-phenyl-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 401.51 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2919178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).