3-ethyl-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C17H17NO3S2 — CID 4861900

IUPAC3-ethyl-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)C(=CC2=Cc3cccc(OC)c3OC2C)SC1=S
InChIInChI=1S/C17H17NO3S2/c1-4-18-16(19)14(23-17(18)22)9-12-8-11-6-5-7-13(20-3)15(11)21-10(12)2/h5-10H,4H2,1-3H3
InChIKeyCWGNWESQLYZNGL-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.62
Rot. Bonds3

About 3-ethyl-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-ethyl-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4861900) has the molecular formula C17H17NO3S2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 3-ethyl-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-ethyl-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4861900
Molecular FormulaC17H17NO3S2
Molecular Weight347.46 g/mol
Exact Mass347.06
IUPAC Name3-ethyl-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)C(=CC2=Cc3cccc(OC)c3OC2C)SC1=S
InChIInChI=1S/C17H17NO3S2/c1-4-18-16(19)14(23-17(18)22)9-12-8-11-6-5-7-13(20-3)15(11)21-10(12)2/h5-10H,4H2,1-3H3
InChIKeyCWGNWESQLYZNGL-UHFFFAOYSA-N
XLogP3.62
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6221699
(5Z)-3-(furan-2-ylmethyl)-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6220609
(5Z)-3-ethyl-5-[(8-methoxy-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23428382
3-(2-methoxyethyl)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5153921
(5Z)-3-butyl-5-[(8-methoxy-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23428384
(5Z)-3-ethyl-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2064074
5-[(2-methyl-2H-chromen-3-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3738662
(5Z)-3-hexyl-5-[(8-methoxy-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23428386
5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 4865943
(5Z)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2130050
3-[(5Z)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 6988670
(5E)-3-ethyl-5-[[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2291331

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-ethyl-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4861900) is 3-ethyl-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-ethyl-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-ethyl-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)C(=CC2=Cc3cccc(OC)c3OC2C)SC1=S.
What is the InChIKey of 3-ethyl-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is CWGNWESQLYZNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S2/c1-4-18-16(19)14(23-17(18)22)9-12-8-11-6-5-7-13(20-3)15(11)21-10(12)2/h5-10H,4H2,1-3H3.
What are the key properties of 3-ethyl-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-ethyl-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 347.46 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[(8-methoxy-2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4861900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).