(5Z)-3-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C21H18N2O6S2 — CID 18880261

IUPAC(5Z)-3-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccccc1/C=C1\SC(=S)N(NC2OC(=O)c3c2ccc(OC)c3OC)C1=O
InChIInChI=1S/C21H18N2O6S2/c1-26-13-7-5-4-6-11(13)10-15-19(24)23(21(30)31-15)22-18-12-8-9-14(27-2)17(28-3)16(12)20(25)29-18/h4-10,18,22H,1-3H3/b15-10-
InChIKeyADSSETRKWAWYOL-GDNBJRDFSA-N
MW458.52 g/mol
LogP3.29
Rot. Bonds6

About (5Z)-3-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18880261) has the molecular formula C21H18N2O6S2 and a molecular weight of 458.52 g/mol. Its IUPAC name is (5Z)-3-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID18880261
Molecular FormulaC21H18N2O6S2
Molecular Weight458.52 g/mol
Exact Mass458.06
IUPAC Name(5Z)-3-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccccc1/C=C1\SC(=S)N(NC2OC(=O)c3c2ccc(OC)c3OC)C1=O
InChIInChI=1S/C21H18N2O6S2/c1-26-13-7-5-4-6-11(13)10-15-19(24)23(21(30)31-15)22-18-12-8-9-14(27-2)17(28-3)16(12)20(25)29-18/h4-10,18,22H,1-3H3/b15-10-
InChIKeyADSSETRKWAWYOL-GDNBJRDFSA-N
XLogP3.29
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18880261) is (5Z)-3-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccccc1/C=C1\SC(=S)N(NC2OC(=O)c3c2ccc(OC)c3OC)C1=O.
What is the InChIKey of (5Z)-3-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ADSSETRKWAWYOL-GDNBJRDFSA-N. The full InChI is InChI=1S/C21H18N2O6S2/c1-26-13-7-5-4-6-11(13)10-15-19(24)23(21(30)31-15)22-18-12-8-9-14(27-2)17(28-3)16(12)20(25)29-18/h4-10,18,22H,1-3H3/b15-10-.
What are the key properties of (5Z)-3-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 458.52 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18880261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).