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

C21H16N2O4S2 — CID 135652738

IUPAC(3E)-3-[[4-hydroxy-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-7-methoxyquinolin-2-one
SMILESCOc1ccc2c(c1)=NC(=O)/C(=C/c1sc(=S)n(-c3ccccc3OC)c1O)C=2
InChIInChI=1S/C21H16N2O4S2/c1-26-14-8-7-12-9-13(19(24)22-15(12)11-14)10-18-20(25)23(21(28)29-18)16-5-3-4-6-17(16)27-2/h3-11,25H,1-2H3/b13-10+
InChIKeyWPARAMGQFNBNAW-JLHYYAGUSA-N
MW424.50 g/mol
LogP3.01
Rot. Bonds4

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

(3E)-3-[[4-hydroxy-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-7-methoxyquinolin-2-one (PubChem CID 135652738) has the molecular formula C21H16N2O4S2 and a molecular weight of 424.50 g/mol. Its IUPAC name is (3E)-3-[[4-hydroxy-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-7-methoxyquinolin-2-one.

Molecular Properties

Compound Name(3E)-3-[[4-hydroxy-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-7-methoxyquinolin-2-one
PubChem CID135652738
Molecular FormulaC21H16N2O4S2
Molecular Weight424.50 g/mol
Exact Mass424.06
IUPAC Name(3E)-3-[[4-hydroxy-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-7-methoxyquinolin-2-one
SMILESCOc1ccc2c(c1)=NC(=O)/C(=C/c1sc(=S)n(-c3ccccc3OC)c1O)C=2
InChIInChI=1S/C21H16N2O4S2/c1-26-14-8-7-12-9-13(19(24)22-15(12)11-14)10-18-20(25)23(21(28)29-18)16-5-3-4-6-17(16)27-2/h3-11,25H,1-2H3/b13-10+
InChIKeyWPARAMGQFNBNAW-JLHYYAGUSA-N
XLogP3.01
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.01
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 (3E)-3-[[4-hydroxy-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-7-methoxyquinolin-2-one?
The IUPAC name of (3E)-3-[[4-hydroxy-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-7-methoxyquinolin-2-one (CID 135652738) is (3E)-3-[[4-hydroxy-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-7-methoxyquinolin-2-one.
What is the SMILES notation for (3E)-3-[[4-hydroxy-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-7-methoxyquinolin-2-one?
The canonical SMILES for (3E)-3-[[4-hydroxy-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-7-methoxyquinolin-2-one is COc1ccc2c(c1)=NC(=O)/C(=C/c1sc(=S)n(-c3ccccc3OC)c1O)C=2.
What is the InChIKey of (3E)-3-[[4-hydroxy-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-7-methoxyquinolin-2-one?
The InChIKey is WPARAMGQFNBNAW-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H16N2O4S2/c1-26-14-8-7-12-9-13(19(24)22-15(12)11-14)10-18-20(25)23(21(28)29-18)16-5-3-4-6-17(16)27-2/h3-11,25H,1-2H3/b13-10+.
What are the key properties of (3E)-3-[[4-hydroxy-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-7-methoxyquinolin-2-one?
(3E)-3-[[4-hydroxy-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-7-methoxyquinolin-2-one has a molecular weight of 424.50 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-hydroxy-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-7-methoxyquinolin-2-one is sourced from PubChem (CID 135652738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).