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

C20H11ClN2O4S2 — CID 135653169

IUPAC(7E)-7-[[3-(3-chlorophenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESO=C1N=c2cc3c(cc2=C/C1=C\c1sc(=S)n(-c2cccc(Cl)c2)c1O)OCO3
InChIInChI=1S/C20H11ClN2O4S2/c21-12-2-1-3-13(7-12)23-19(25)17(29-20(23)28)6-11-4-10-5-15-16(27-9-26-15)8-14(10)22-18(11)24/h1-8,25H,9H2/b11-6+
InChIKeyUQUJPUIVXVHVGW-IZZDOVSWSA-N
MW442.91 g/mol
LogP3.38
Rot. Bonds2

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

(7E)-7-[[3-(3-chlorophenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 135653169) has the molecular formula C20H11ClN2O4S2 and a molecular weight of 442.91 g/mol. Its IUPAC name is (7E)-7-[[3-(3-chlorophenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

Compound Name(7E)-7-[[3-(3-chlorophenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one
PubChem CID135653169
Molecular FormulaC20H11ClN2O4S2
Molecular Weight442.91 g/mol
Exact Mass441.98
IUPAC Name(7E)-7-[[3-(3-chlorophenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESO=C1N=c2cc3c(cc2=C/C1=C\c1sc(=S)n(-c2cccc(Cl)c2)c1O)OCO3
InChIInChI=1S/C20H11ClN2O4S2/c21-12-2-1-3-13(7-12)23-19(25)17(29-20(23)28)6-11-4-10-5-15-16(27-9-26-15)8-14(10)22-18(11)24/h1-8,25H,9H2/b11-6+
InChIKeyUQUJPUIVXVHVGW-IZZDOVSWSA-N
XLogP3.38
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.91
LogP ≤ 53.38
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-[[3-(3-chlorophenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one?
The IUPAC name of (7E)-7-[[3-(3-chlorophenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 135653169) is (7E)-7-[[3-(3-chlorophenyl)-4-hydroxy-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-[[3-(3-chlorophenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one?
The canonical SMILES for (7E)-7-[[3-(3-chlorophenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one is O=C1N=c2cc3c(cc2=C/C1=C\c1sc(=S)n(-c2cccc(Cl)c2)c1O)OCO3.
What is the InChIKey of (7E)-7-[[3-(3-chlorophenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one?
The InChIKey is UQUJPUIVXVHVGW-IZZDOVSWSA-N. The full InChI is InChI=1S/C20H11ClN2O4S2/c21-12-2-1-3-13(7-12)23-19(25)17(29-20(23)28)6-11-4-10-5-15-16(27-9-26-15)8-14(10)22-18(11)24/h1-8,25H,9H2/b11-6+.
What are the key properties of (7E)-7-[[3-(3-chlorophenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one?
(7E)-7-[[3-(3-chlorophenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 442.91 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-7-[[3-(3-chlorophenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 135653169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).