2-sulfanylidene-5-[[7-[2-(2,4,5-trimethylphenyl)ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidin-4-one

C22H16N2O2S2 — CID 154324834

IUPAC2-sulfanylidene-5-[[7-[2-(2,4,5-trimethylphenyl)ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidin-4-one
SMILESCc1cc(C)c(C#Cc2cncc3cc(C=C4SC(=S)NC4=O)oc23)cc1C
InChIInChI=1S/C22H16N2O2S2/c1-12-6-14(3)15(7-13(12)2)4-5-16-10-23-11-17-8-18(26-20(16)17)9-19-21(25)24-22(27)28-19/h6-11H,1-3H3,(H,24,25,27)
InChIKeyQESXBIBBRMWMKV-UHFFFAOYSA-N
MW404.52 g/mol
LogP4.64
Rot. Bonds1

About 2-sulfanylidene-5-[[7-[2-(2,4,5-trimethylphenyl)ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidin-4-one

2-sulfanylidene-5-[[7-[2-(2,4,5-trimethylphenyl)ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 154324834) has the molecular formula C22H16N2O2S2 and a molecular weight of 404.52 g/mol. Its IUPAC name is 2-sulfanylidene-5-[[7-[2-(2,4,5-trimethylphenyl)ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-sulfanylidene-5-[[7-[2-(2,4,5-trimethylphenyl)ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidin-4-one
PubChem CID154324834
Molecular FormulaC22H16N2O2S2
Molecular Weight404.52 g/mol
Exact Mass404.07
IUPAC Name2-sulfanylidene-5-[[7-[2-(2,4,5-trimethylphenyl)ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidin-4-one
SMILESCc1cc(C)c(C#Cc2cncc3cc(C=C4SC(=S)NC4=O)oc23)cc1C
InChIInChI=1S/C22H16N2O2S2/c1-12-6-14(3)15(7-13(12)2)4-5-16-10-23-11-17-8-18(26-20(16)17)9-19-21(25)24-22(27)28-19/h6-11H,1-3H3,(H,24,25,27)
InChIKeyQESXBIBBRMWMKV-UHFFFAOYSA-N
XLogP4.64
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-sulfanylidene-5-[[7-[2-(2,4,5-trimethylphenyl)ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidin-4-one with MolForge

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Related Compounds

(5E)-5-[[7-[2-(4-methoxy-2-methylphenyl)ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 118089875
(5Z)-5-[[7-[2-(3,4-difluorophenyl)ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 118089788
5-[[7-(2-cyclopropylethynyl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 154128573
2-sulfanylidene-5-[[7-(2-thiophen-3-ylethynyl)furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 154199942
(5E)-2-sulfanylidene-5-[[7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 118090828
(5E)-5-[[7-(4-hydroxy-3,5-dimethylphenyl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 118090525
(5E)-5-[[7-(6-chloro-5-methyl-3-pyridinyl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 118090666
(5Z)-5-[[7-(6-methyl-3-pyridinyl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 142717669
(5E)-5-[[7-[2-(3,4-difluorophenyl)ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118090453
(5Z)-5-[[7-[2-(2-hydroxyphenyl)ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118090722
(5Z)-5-[(7-pent-1-ynylfuro[3,2-c]pyridin-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 118089891
5-[[7-[2-(3-fluorophenyl)ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 154169906

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-5-[[7-[2-(2,4,5-trimethylphenyl)ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-sulfanylidene-5-[[7-[2-(2,4,5-trimethylphenyl)ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidin-4-one (CID 154324834) is 2-sulfanylidene-5-[[7-[2-(2,4,5-trimethylphenyl)ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-sulfanylidene-5-[[7-[2-(2,4,5-trimethylphenyl)ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-sulfanylidene-5-[[7-[2-(2,4,5-trimethylphenyl)ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidin-4-one is Cc1cc(C)c(C#Cc2cncc3cc(C=C4SC(=S)NC4=O)oc23)cc1C.
What is the InChIKey of 2-sulfanylidene-5-[[7-[2-(2,4,5-trimethylphenyl)ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is QESXBIBBRMWMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O2S2/c1-12-6-14(3)15(7-13(12)2)4-5-16-10-23-11-17-8-18(26-20(16)17)9-19-21(25)24-22(27)28-19/h6-11H,1-3H3,(H,24,25,27).
What are the key properties of 2-sulfanylidene-5-[[7-[2-(2,4,5-trimethylphenyl)ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidin-4-one?
2-sulfanylidene-5-[[7-[2-(2,4,5-trimethylphenyl)ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 404.52 g/mol, XLogP of 4.64, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-5-[[7-[2-(2,4,5-trimethylphenyl)ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 154324834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).