2-[(5Z)-5-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate

C17H16NO5S2- — CID 8016877

IUPAC2-[(5Z)-5-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
SMILESCCOc1cc2c(cc1/C=C1\SC(=S)N(CC(=O)[O-])C1=O)O[C@@H](C)C2
InChIInChI=1S/C17H17NO5S2/c1-3-22-12-5-10-4-9(2)23-13(10)6-11(12)7-14-16(21)18(8-15(19)20)17(24)25-14/h5-7,9H,3-4,8H2,1-2H3,(H,19,20)/p-1/b14-7-/t9-/m0/s1
InChIKeyWASNYOKAAQVGLW-VUPJLDGMSA-M
MW378.45 g/mol
LogP1.36
Rot. Bonds5

About 2-[(5Z)-5-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate

2-[(5Z)-5-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (PubChem CID 8016877) has the molecular formula C17H16NO5S2- and a molecular weight of 378.45 g/mol. Its IUPAC name is 2-[(5Z)-5-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Name2-[(5Z)-5-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
PubChem CID8016877
Molecular FormulaC17H16NO5S2-
Molecular Weight378.45 g/mol
Exact Mass378.05
IUPAC Name2-[(5Z)-5-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
SMILESCCOc1cc2c(cc1/C=C1\SC(=S)N(CC(=O)[O-])C1=O)O[C@@H](C)C2
InChIInChI=1S/C17H17NO5S2/c1-3-22-12-5-10-4-9(2)23-13(10)6-11(12)7-14-16(21)18(8-15(19)20)17(24)25-14/h5-7,9H,3-4,8H2,1-2H3,(H,19,20)/p-1/b14-7-/t9-/m0/s1
InChIKeyWASNYOKAAQVGLW-VUPJLDGMSA-M
XLogP1.36
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze 2-[(5Z)-5-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate with MolForge

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Related Compounds

3-[(5Z)-5-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 7987490
3-[(5Z)-5-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 7987491
4-[(5Z)-5-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 7987495
2-[5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 71902699
4-[5-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid
CID 123512815
2-[(5E)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 2173938
(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-carboxylate
CID 7874317
3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N,N-diethylprop-2-enamide
CID 78777224
3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-methylprop-2-enoic acid
CID 79727133
3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-ethylprop-2-enamide
CID 75266200
6-[5-[(2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 4523857
2-[(5Z)-5-[(3-methoxy-2-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 9153006

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of 2-[(5Z)-5-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (CID 8016877) is 2-[(5Z)-5-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for 2-[(5Z)-5-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for 2-[(5Z)-5-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is CCOc1cc2c(cc1/C=C1\SC(=S)N(CC(=O)[O-])C1=O)O[C@@H](C)C2.
What is the InChIKey of 2-[(5Z)-5-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The InChIKey is WASNYOKAAQVGLW-VUPJLDGMSA-M. The full InChI is InChI=1S/C17H17NO5S2/c1-3-22-12-5-10-4-9(2)23-13(10)6-11(12)7-14-16(21)18(8-15(19)20)17(24)25-14/h5-7,9H,3-4,8H2,1-2H3,(H,19,20)/p-1/b14-7-/t9-/m0/s1.
What are the key properties of 2-[(5Z)-5-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
2-[(5Z)-5-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate has a molecular weight of 378.45 g/mol, XLogP of 1.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 8016877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).