3-ethyl-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C23H19NO2S2 — CID 2890509

IUPAC3-ethyl-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)C(=Cc2ccc(OCc3cccc4ccccc34)cc2)SC1=S
InChIInChI=1S/C23H19NO2S2/c1-2-24-22(25)21(28-23(24)27)14-16-10-12-19(13-11-16)26-15-18-8-5-7-17-6-3-4-9-20(17)18/h3-14H,2,15H2,1H3
InChIKeyNJMKLMCYTKNJQS-UHFFFAOYSA-N
MW405.54 g/mol
LogP5.64
Rot. Bonds5

About 3-ethyl-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-ethyl-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2890509) has the molecular formula C23H19NO2S2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 3-ethyl-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-ethyl-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2890509
Molecular FormulaC23H19NO2S2
Molecular Weight405.54 g/mol
Exact Mass405.09
IUPAC Name3-ethyl-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)C(=Cc2ccc(OCc3cccc4ccccc34)cc2)SC1=S
InChIInChI=1S/C23H19NO2S2/c1-2-24-22(25)21(28-23(24)27)14-16-10-12-19(13-11-16)26-15-18-8-5-7-17-6-3-4-9-20(17)18/h3-14H,2,15H2,1H3
InChIKeyNJMKLMCYTKNJQS-UHFFFAOYSA-N
XLogP5.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.64
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'}

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Related Compounds

(5E)-3-ethyl-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126100864
(5E)-3-(4-ethoxyphenyl)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126337655
(5E)-5-[(4-ethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6373648
(5E)-3-(4-bromophenyl)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126336098
3-(3-fluorophenyl)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4098706
(5Z)-3-ethyl-5-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5350333
4-methoxy-N-[(5E)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126347533
(5E)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351579
(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50871169
propan-2-yl 2-[(5E)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642137
(5Z)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 96867557
(5Z)-3-benzyl-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6244801

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-ethyl-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2890509) is 3-ethyl-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-ethyl-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-ethyl-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)C(=Cc2ccc(OCc3cccc4ccccc34)cc2)SC1=S.
What is the InChIKey of 3-ethyl-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is NJMKLMCYTKNJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO2S2/c1-2-24-22(25)21(28-23(24)27)14-16-10-12-19(13-11-16)26-15-18-8-5-7-17-6-3-4-9-20(17)18/h3-14H,2,15H2,1H3.
What are the key properties of 3-ethyl-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-ethyl-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 405.54 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2890509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).