2-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]anthracene-9,10-dione

C22H11NO4S2 — CID 21214291

IUPAC2-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]anthracene-9,10-dione
SMILESO=C1NC(=S)S/C1=C\c1ccc(-c2ccc3c(c2)C(=O)c2ccccc2C3=O)o1
InChIInChI=1S/C22H11NO4S2/c24-19-13-3-1-2-4-14(13)20(25)16-9-11(5-7-15(16)19)17-8-6-12(27-17)10-18-21(26)23-22(28)29-18/h1-10H,(H,23,26,28)/b18-10-
InChIKeyVRVBZXJVFYVDLL-ZDLGFXPLSA-N
MW417.47 g/mol
LogP4.21
Rot. Bonds2

About 2-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]anthracene-9,10-dione

2-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]anthracene-9,10-dione (PubChem CID 21214291) has the molecular formula C22H11NO4S2 and a molecular weight of 417.47 g/mol. Its IUPAC name is 2-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]anthracene-9,10-dione.

Molecular Properties

Compound Name2-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]anthracene-9,10-dione
PubChem CID21214291
Molecular FormulaC22H11NO4S2
Molecular Weight417.47 g/mol
Exact Mass417.01
IUPAC Name2-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]anthracene-9,10-dione
SMILESO=C1NC(=S)S/C1=C\c1ccc(-c2ccc3c(c2)C(=O)c2ccccc2C3=O)o1
InChIInChI=1S/C22H11NO4S2/c24-19-13-3-1-2-4-14(13)20(25)16-9-11(5-7-15(16)19)17-8-6-12(27-17)10-18-21(26)23-22(28)29-18/h1-10H,(H,23,26,28)/b18-10-
InChIKeyVRVBZXJVFYVDLL-ZDLGFXPLSA-N
XLogP4.21
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'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

5-[5-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]isoindole-1,3-dione
CID 1270528
(5E)-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1380155
(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1268563
(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1354400
(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1369930
4-[5-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzenesulfonic acid
CID 18530533
5-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylic acid
CID 6210283
(5E)-5-[[5-(4-phenylphenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87197083
(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1379743
3-[5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-N-piperidin-1-ylbenzamide
CID 75303796
(5Z)-5-[[5-(3-methylphenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 142277476
(5Z)-5-[[5-(dimethylamino)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124637942

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]anthracene-9,10-dione?
The IUPAC name of 2-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]anthracene-9,10-dione (CID 21214291) is 2-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]anthracene-9,10-dione.
What is the SMILES notation for 2-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]anthracene-9,10-dione?
The canonical SMILES for 2-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]anthracene-9,10-dione is O=C1NC(=S)S/C1=C\c1ccc(-c2ccc3c(c2)C(=O)c2ccccc2C3=O)o1.
What is the InChIKey of 2-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]anthracene-9,10-dione?
The InChIKey is VRVBZXJVFYVDLL-ZDLGFXPLSA-N. The full InChI is InChI=1S/C22H11NO4S2/c24-19-13-3-1-2-4-14(13)20(25)16-9-11(5-7-15(16)19)17-8-6-12(27-17)10-18-21(26)23-22(28)29-18/h1-10H,(H,23,26,28)/b18-10-.
What are the key properties of 2-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]anthracene-9,10-dione?
2-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]anthracene-9,10-dione has a molecular weight of 417.47 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]anthracene-9,10-dione is sourced from PubChem (CID 21214291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).