3-(4-ethylphenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

C17H14N2OS2 — CID 4515306

IUPAC3-(4-ethylphenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCc1ccc(N2C(=O)C(=Cc3cccnc3)SC2=S)cc1
InChIInChI=1S/C17H14N2OS2/c1-2-12-5-7-14(8-6-12)19-16(20)15(22-17(19)21)10-13-4-3-9-18-11-13/h3-11H,2H2,1H3
InChIKeyRLKICWOMMGSISA-UHFFFAOYSA-N
MW326.45 g/mol
LogP4.05
Rot. Bonds3

About 3-(4-ethylphenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

3-(4-ethylphenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4515306) has the molecular formula C17H14N2OS2 and a molecular weight of 326.45 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(4-ethylphenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4515306
Molecular FormulaC17H14N2OS2
Molecular Weight326.45 g/mol
Exact Mass326.05
IUPAC Name3-(4-ethylphenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCc1ccc(N2C(=O)C(=Cc3cccnc3)SC2=S)cc1
InChIInChI=1S/C17H14N2OS2/c1-2-12-5-7-14(8-6-12)19-16(20)15(22-17(19)21)10-13-4-3-9-18-11-13/h3-11H,2H2,1H3
InChIKeyRLKICWOMMGSISA-UHFFFAOYSA-N
XLogP4.05
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 54.05
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

(5Z)-5-[(4-ethylphenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7516014
3-pyridin-3-yl-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3334762
(5Z)-3-(4-ethylphenyl)-5-[(3-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528040
3-(4-ethylphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514337
2-[3-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 2191177
(5E)-3-(3-aminophenyl)-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 82030967
(5E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 34552125
3-(4-ethylphenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514540
(5E)-3-(4-ethylphenyl)-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6136651
(5Z)-3-(4-ethylphenyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2191779
5-[(2-chlorophenyl)methylidene]-3-(4-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514984
(5Z)-3-amino-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27409494

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(4-ethylphenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4515306) is 3-(4-ethylphenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(4-ethylphenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(4-ethylphenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is CCc1ccc(N2C(=O)C(=Cc3cccnc3)SC2=S)cc1.
What is the InChIKey of 3-(4-ethylphenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is RLKICWOMMGSISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2OS2/c1-2-12-5-7-14(8-6-12)19-16(20)15(22-17(19)21)10-13-4-3-9-18-11-13/h3-11H,2H2,1H3.
What are the key properties of 3-(4-ethylphenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(4-ethylphenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 326.45 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4515306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).