(7Z)-7-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]furo[3,4-b]pyridin-5-one

C17H10N2O3S2 — CID 75539366

IUPAC(7Z)-7-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]furo[3,4-b]pyridin-5-one
SMILESCc1ccccc1N1C(=O)/C(=C2/OC(=O)c3cccnc32)SC1=S
InChIInChI=1S/C17H10N2O3S2/c1-9-5-2-3-7-11(9)19-15(20)14(24-17(19)23)13-12-10(16(21)22-13)6-4-8-18-12/h2-8H,1H3/b14-13-
InChIKeyWXYZEINIVXSZNL-YPKPFQOOSA-N
MW354.41 g/mol
LogP3.29
Rot. Bonds1

About (7Z)-7-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]furo[3,4-b]pyridin-5-one

(7Z)-7-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]furo[3,4-b]pyridin-5-one (PubChem CID 75539366) has the molecular formula C17H10N2O3S2 and a molecular weight of 354.41 g/mol. Its IUPAC name is (7Z)-7-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]furo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name(7Z)-7-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]furo[3,4-b]pyridin-5-one
PubChem CID75539366
Molecular FormulaC17H10N2O3S2
Molecular Weight354.41 g/mol
Exact Mass354.01
IUPAC Name(7Z)-7-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]furo[3,4-b]pyridin-5-one
SMILESCc1ccccc1N1C(=O)/C(=C2/OC(=O)c3cccnc32)SC1=S
InChIInChI=1S/C17H10N2O3S2/c1-9-5-2-3-7-11(9)19-15(20)14(24-17(19)23)13-12-10(16(21)22-13)6-4-8-18-12/h2-8H,1H3/b14-13-
InChIKeyWXYZEINIVXSZNL-YPKPFQOOSA-N
XLogP3.29
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.29
H-Bond Donors ≤ 50
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'}

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Related Compounds

5-(1-methyl-2-oxoindol-3-ylidene)-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1377522
6-(2-methylphenyl)pyrrolo[3,4-b]pyridine-5,7-dione
CID 695615
(5E)-5-(3-oxo-2-benzofuran-1-ylidene)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5374480
(5Z)-3-(2-methylphenyl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2297354
3-(2,4-dimethylphenyl)-5-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4762948
2-[(3Z)-3-[3-(2,3-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid
CID 5499479
5-[(5-methylfuran-2-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1328225
ethyl 2-[(3Z)-3-[3-(2,3-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetate
CID 5499475
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2296493
3-(2-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2856410
(5E)-5-[(4-ethylphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1328779
2-(3-methyl-2-pyridinyl)isoindole-1,3-dione
CID 10609961

Frequently Asked Questions

What is the IUPAC name of (7Z)-7-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]furo[3,4-b]pyridin-5-one?
The IUPAC name of (7Z)-7-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]furo[3,4-b]pyridin-5-one (CID 75539366) is (7Z)-7-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]furo[3,4-b]pyridin-5-one.
What is the SMILES notation for (7Z)-7-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]furo[3,4-b]pyridin-5-one?
The canonical SMILES for (7Z)-7-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]furo[3,4-b]pyridin-5-one is Cc1ccccc1N1C(=O)/C(=C2/OC(=O)c3cccnc32)SC1=S.
What is the InChIKey of (7Z)-7-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]furo[3,4-b]pyridin-5-one?
The InChIKey is WXYZEINIVXSZNL-YPKPFQOOSA-N. The full InChI is InChI=1S/C17H10N2O3S2/c1-9-5-2-3-7-11(9)19-15(20)14(24-17(19)23)13-12-10(16(21)22-13)6-4-8-18-12/h2-8H,1H3/b14-13-.
What are the key properties of (7Z)-7-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]furo[3,4-b]pyridin-5-one?
(7Z)-7-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]furo[3,4-b]pyridin-5-one has a molecular weight of 354.41 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-7-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]furo[3,4-b]pyridin-5-one is sourced from PubChem (CID 75539366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).