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

C16H15NO5S2 — CID 71902699

IUPAC2-[5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCOc1cc2c(cc1C=C1SC(=S)N(CC(=O)O)C1=O)OC(C)C2
InChIInChI=1S/C16H15NO5S2/c1-8-3-9-4-11(21-2)10(5-12(9)22-8)6-13-15(20)17(7-14(18)19)16(23)24-13/h4-6,8H,3,7H2,1-2H3,(H,18,19)
InChIKeyOFPYJUNKNVXQIC-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.30
Rot. Bonds4

About 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

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 (PubChem CID 71902699) has the molecular formula C16H15NO5S2 and a molecular weight of 365.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID71902699
Molecular FormulaC16H15NO5S2
Molecular Weight365.43 g/mol
Exact Mass365.04
IUPAC Name2-[5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCOc1cc2c(cc1C=C1SC(=S)N(CC(=O)O)C1=O)OC(C)C2
InChIInChI=1S/C16H15NO5S2/c1-8-3-9-4-11(21-2)10(5-12(9)22-8)6-13-15(20)17(7-14(18)19)16(23)24-13/h4-6,8H,3,7H2,1-2H3,(H,18,19)
InChIKeyOFPYJUNKNVXQIC-UHFFFAOYSA-N
XLogP2.30
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]propanoic acid
CID 7987491
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
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
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
2-[(5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 126095773
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
3-[4-oxo-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid
CID 3754750
2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2769999
(5E)-3-(2-methoxyethyl)-5-[[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2027241
2-[(5Z)-4-oxo-5-[(2-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 27409321
3-[2-(4-methoxyphenyl)ethyl]-5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4889068
2-[(5Z)-5-[[2-(carboxymethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 14461582

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(cc1C=C1SC(=S)N(CC(=O)O)C1=O)OC(C)C2.
What is the InChIKey of 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?
The InChIKey is OFPYJUNKNVXQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5S2/c1-8-3-9-4-11(21-2)10(5-12(9)22-8)6-13-15(20)17(7-14(18)19)16(23)24-13/h4-6,8H,3,7H2,1-2H3,(H,18,19).
What are the key properties of 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?
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 has a molecular weight of 365.43 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71902699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).