3-(2-methoxyethyl)-5-[[(2R)-2-phenyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C22H19NO3S2 — CID 7025487

IUPAC3-(2-methoxyethyl)-5-[[(2R)-2-phenyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOCCN1C(=O)C(=CC2=Cc3ccccc3O[C@@H]2c2ccccc2)SC1=S
InChIInChI=1S/C22H19NO3S2/c1-25-12-11-23-21(24)19(28-22(23)27)14-17-13-16-9-5-6-10-18(16)26-20(17)15-7-3-2-4-8-15/h2-10,13-14,20H,11-12H2,1H3/t20-/m1/s1
InChIKeyZZFJMVHLUXUJDC-HXUWFJFHSA-N
MW409.53 g/mol
LogP4.59
Rot. Bonds5

About 3-(2-methoxyethyl)-5-[[(2R)-2-phenyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-(2-methoxyethyl)-5-[[(2R)-2-phenyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 7025487) has the molecular formula C22H19NO3S2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-5-[[(2R)-2-phenyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(2-methoxyethyl)-5-[[(2R)-2-phenyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID7025487
Molecular FormulaC22H19NO3S2
Molecular Weight409.53 g/mol
Exact Mass409.08
IUPAC Name3-(2-methoxyethyl)-5-[[(2R)-2-phenyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOCCN1C(=O)C(=CC2=Cc3ccccc3O[C@@H]2c2ccccc2)SC1=S
InChIInChI=1S/C22H19NO3S2/c1-25-12-11-23-21(24)19(28-22(23)27)14-17-13-16-9-5-6-10-18(16)26-20(17)15-7-3-2-4-8-15/h2-10,13-14,20H,11-12H2,1H3/t20-/m1/s1
InChIKeyZZFJMVHLUXUJDC-HXUWFJFHSA-N
XLogP4.59
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.59
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

3-(2-methoxyethyl)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5153921
2-[(5Z)-4-oxo-5-[(2-phenyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 6127392
6-[(5Z)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 6293405
5-[(2-methyl-2H-chromen-3-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3738662
3-[(5Z)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 6988670
5-(2H-chromen-3-ylmethylidene)-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5190084
(5E)-3-methyl-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1283677
(5Z)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2130050
3-(furan-2-ylmethyl)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2914111
(5Z)-3-[(2-chlorophenyl)methyl]-5-[(2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6002796
(5Z)-3-(furan-2-ylmethyl)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1318748
(5E)-3-(furan-2-ylmethyl)-5-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1318750

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyl)-5-[[(2R)-2-phenyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(2-methoxyethyl)-5-[[(2R)-2-phenyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 7025487) is 3-(2-methoxyethyl)-5-[[(2R)-2-phenyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(2-methoxyethyl)-5-[[(2R)-2-phenyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(2-methoxyethyl)-5-[[(2R)-2-phenyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COCCN1C(=O)C(=CC2=Cc3ccccc3O[C@@H]2c2ccccc2)SC1=S.
What is the InChIKey of 3-(2-methoxyethyl)-5-[[(2R)-2-phenyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ZZFJMVHLUXUJDC-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H19NO3S2/c1-25-12-11-23-21(24)19(28-22(23)27)14-17-13-16-9-5-6-10-18(16)26-20(17)15-7-3-2-4-8-15/h2-10,13-14,20H,11-12H2,1H3/t20-/m1/s1.
What are the key properties of 3-(2-methoxyethyl)-5-[[(2R)-2-phenyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(2-methoxyethyl)-5-[[(2R)-2-phenyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 409.53 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyl)-5-[[(2R)-2-phenyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 7025487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).