(7E)-7-[(4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one

C15H10N2O4S2 — CID 135653244

IUPAC(7E)-7-[(4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESCn1c(O)c(/C=C2\C=c3cc4c(cc3=NC2=O)OCO4)sc1=S
InChIInChI=1S/C15H10N2O4S2/c1-17-14(19)12(23-15(17)22)4-8-2-7-3-10-11(21-6-20-10)5-9(7)16-13(8)18/h2-5,19H,6H2,1H3/b8-4+
InChIKeyHWRFSIDNNHACPZ-XBXARRHUSA-N
MW346.39 g/mol
LogP1.27
Rot. Bonds1

About (7E)-7-[(4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one

(7E)-7-[(4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 135653244) has the molecular formula C15H10N2O4S2 and a molecular weight of 346.39 g/mol. Its IUPAC name is (7E)-7-[(4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

Compound Name(7E)-7-[(4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one
PubChem CID135653244
Molecular FormulaC15H10N2O4S2
Molecular Weight346.39 g/mol
Exact Mass346.01
IUPAC Name(7E)-7-[(4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESCn1c(O)c(/C=C2\C=c3cc4c(cc3=NC2=O)OCO4)sc1=S
InChIInChI=1S/C15H10N2O4S2/c1-17-14(19)12(23-15(17)22)4-8-2-7-3-10-11(21-6-20-10)5-9(7)16-13(8)18/h2-5,19H,6H2,1H3/b8-4+
InChIKeyHWRFSIDNNHACPZ-XBXARRHUSA-N
XLogP1.27
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 (7E)-7-[(4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one?
The IUPAC name of (7E)-7-[(4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 135653244) is (7E)-7-[(4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one.
What is the SMILES notation for (7E)-7-[(4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one?
The canonical SMILES for (7E)-7-[(4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one is Cn1c(O)c(/C=C2\C=c3cc4c(cc3=NC2=O)OCO4)sc1=S.
What is the InChIKey of (7E)-7-[(4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one?
The InChIKey is HWRFSIDNNHACPZ-XBXARRHUSA-N. The full InChI is InChI=1S/C15H10N2O4S2/c1-17-14(19)12(23-15(17)22)4-8-2-7-3-10-11(21-6-20-10)5-9(7)16-13(8)18/h2-5,19H,6H2,1H3/b8-4+.
What are the key properties of (7E)-7-[(4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one?
(7E)-7-[(4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 346.39 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-7-[(4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 135653244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).