(5E)-5-[[6-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C13H7N3O2S4 — CID 54603528

IUPAC(5E)-5-[[6-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C/c1cccc(/C=C2/SC(=S)NC2=O)n1
InChIInChI=1S/C13H7N3O2S4/c17-10-8(21-12(19)15-10)4-6-2-1-3-7(14-6)5-9-11(18)16-13(20)22-9/h1-5H,(H,15,17,19)(H,16,18,20)/b8-4+,9-5+
InChIKeyBKWWGKWHUDMLCM-KBXRYBNXSA-N
MW365.49 g/mol
LogP2.06
Rot. Bonds2

About (5E)-5-[[6-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[6-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 54603528) has the molecular formula C13H7N3O2S4 and a molecular weight of 365.49 g/mol. Its IUPAC name is (5E)-5-[[6-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[6-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID54603528
Molecular FormulaC13H7N3O2S4
Molecular Weight365.49 g/mol
Exact Mass364.94
IUPAC Name(5E)-5-[[6-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C/c1cccc(/C=C2/SC(=S)NC2=O)n1
InChIInChI=1S/C13H7N3O2S4/c17-10-8(21-12(19)15-10)4-6-2-1-3-7(14-6)5-9-11(18)16-13(20)22-9/h1-5H,(H,15,17,19)(H,16,18,20)/b8-4+,9-5+
InChIKeyBKWWGKWHUDMLCM-KBXRYBNXSA-N
XLogP2.06
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.49
LogP ≤ 52.06
H-Bond Donors ≤ 52
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 (5E)-5-[[6-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

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Related Compounds

(5Z)-5-[[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 58642543
(5Z)-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one
CID 139059666
5-[(2,6-difluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4131394
(5Z)-5-[[6-(1,7-naphthyridin-3-yl)-2-pyridinyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 58642480
5-[[6-(4-methyl-2-oxo-1H-quinolin-3-yl)-2-pyridinyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 91313295
(5Z)-5-[[6-[3-(cyclopropylmethylamino)quinoxalin-2-yl]-2-pyridinyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 58643518
(5E)-5-[(3-bromophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1377507
4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde
CID 6993416
(5Z)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1207359
(5E)-5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2302246
5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3785989
(5Z)-5-(1-benzothiophen-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19374987

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[6-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[6-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 54603528) is (5E)-5-[[6-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[6-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[6-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)S/C1=C/c1cccc(/C=C2/SC(=S)NC2=O)n1.
What is the InChIKey of (5E)-5-[[6-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is BKWWGKWHUDMLCM-KBXRYBNXSA-N. The full InChI is InChI=1S/C13H7N3O2S4/c17-10-8(21-12(19)15-10)4-6-2-1-3-7(14-6)5-9-11(18)16-13(20)22-9/h1-5H,(H,15,17,19)(H,16,18,20)/b8-4+,9-5+.
What are the key properties of (5E)-5-[[6-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[6-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 365.49 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[6-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 54603528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).