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

C21H14N2O5S2 — CID 135653088

IUPAC(7E)-7-[[4-hydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESCOc1ccc(-n2c(O)c(/C=C3\C=c4cc5c(cc4=NC3=O)OCO5)sc2=S)cc1
InChIInChI=1S/C21H14N2O5S2/c1-26-14-4-2-13(3-5-14)23-20(25)18(30-21(23)29)8-12-6-11-7-16-17(28-10-27-16)9-15(11)22-19(12)24/h2-9,25H,10H2,1H3/b12-8+
InChIKeyZYSJVZSCWQJZOK-XYOKQWHBSA-N
MW438.49 g/mol
LogP2.74
Rot. Bonds3

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

(7E)-7-[[4-hydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 135653088) has the molecular formula C21H14N2O5S2 and a molecular weight of 438.49 g/mol. Its IUPAC name is (7E)-7-[[4-hydroxy-3-(4-methoxyphenyl)-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-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one
PubChem CID135653088
Molecular FormulaC21H14N2O5S2
Molecular Weight438.49 g/mol
Exact Mass438.03
IUPAC Name(7E)-7-[[4-hydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESCOc1ccc(-n2c(O)c(/C=C3\C=c4cc5c(cc4=NC3=O)OCO5)sc2=S)cc1
InChIInChI=1S/C21H14N2O5S2/c1-26-14-4-2-13(3-5-14)23-20(25)18(30-21(23)29)8-12-6-11-7-16-17(28-10-27-16)9-15(11)22-19(12)24/h2-9,25H,10H2,1H3/b12-8+
InChIKeyZYSJVZSCWQJZOK-XYOKQWHBSA-N
XLogP2.74
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 135653088) is (7E)-7-[[4-hydroxy-3-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one is COc1ccc(-n2c(O)c(/C=C3\C=c4cc5c(cc4=NC3=O)OCO5)sc2=S)cc1.
What is the InChIKey of (7E)-7-[[4-hydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one?
The InChIKey is ZYSJVZSCWQJZOK-XYOKQWHBSA-N. The full InChI is InChI=1S/C21H14N2O5S2/c1-26-14-4-2-13(3-5-14)23-20(25)18(30-21(23)29)8-12-6-11-7-16-17(28-10-27-16)9-15(11)22-19(12)24/h2-9,25H,10H2,1H3/b12-8+.
What are the key properties of (7E)-7-[[4-hydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one?
(7E)-7-[[4-hydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 438.49 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-7-[[4-hydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 135653088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).