3-benzyl-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C19H17NO3S2 — CID 2871282

IUPAC3-benzyl-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cccc(C=C2SC(=S)N(Cc3ccccc3)C2=O)c1OC
InChIInChI=1S/C19H17NO3S2/c1-22-15-10-6-9-14(17(15)23-2)11-16-18(21)20(19(24)25-16)12-13-7-4-3-5-8-13/h3-11H,12H2,1-2H3
InChIKeyDSZKCPGUJGMPHJ-UHFFFAOYSA-N
MW371.48 g/mol
LogP4.11
Rot. Bonds5

About 3-benzyl-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-benzyl-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2871282) has the molecular formula C19H17NO3S2 and a molecular weight of 371.48 g/mol. Its IUPAC name is 3-benzyl-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-benzyl-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2871282
Molecular FormulaC19H17NO3S2
Molecular Weight371.48 g/mol
Exact Mass371.06
IUPAC Name3-benzyl-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cccc(C=C2SC(=S)N(Cc3ccccc3)C2=O)c1OC
InChIInChI=1S/C19H17NO3S2/c1-22-15-10-6-9-14(17(15)23-2)11-16-18(21)20(19(24)25-16)12-13-7-4-3-5-8-13/h3-11H,12H2,1-2H3
InChIKeyDSZKCPGUJGMPHJ-UHFFFAOYSA-N
XLogP4.11
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.11
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)-3-benzyl-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126347351
3-benzyl-5-[[2-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2891392
(5E)-3-benzyl-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5286971
[2-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzenesulfonate
CID 2294794
(2S)-2-[(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 1384386
N-benzyl-2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 16629521
2-[2-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 6532272
2-[2-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 6209412
(5E)-3-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1214175
3-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2871396
3-benzyl-5-[[2-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2905849
(5Z)-3-(2-chlorophenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1394769

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-benzyl-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2871282) is 3-benzyl-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-benzyl-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-benzyl-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cccc(C=C2SC(=S)N(Cc3ccccc3)C2=O)c1OC.
What is the InChIKey of 3-benzyl-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is DSZKCPGUJGMPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3S2/c1-22-15-10-6-9-14(17(15)23-2)11-16-18(21)20(19(24)25-16)12-13-7-4-3-5-8-13/h3-11H,12H2,1-2H3.
What are the key properties of 3-benzyl-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-benzyl-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 371.48 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2871282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).