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

C15H12N2O3S2 — CID 135904093

IUPAC3-[(4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-7-methoxyquinolin-2-one
SMILESCOc1ccc2c(c1)=NC(=O)C(=Cc1sc(=S)n(C)c1O)C=2
InChIInChI=1S/C15H12N2O3S2/c1-17-14(19)12(22-15(17)21)6-9-5-8-3-4-10(20-2)7-11(8)16-13(9)18/h3-7,19H,1-2H3
InChIKeyMPHHMMKGJUSGAP-UHFFFAOYSA-N
MW332.41 g/mol
LogP1.55
Rot. Bonds2

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

3-[(4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-7-methoxyquinolin-2-one (PubChem CID 135904093) has the molecular formula C15H12N2O3S2 and a molecular weight of 332.41 g/mol. Its IUPAC name is 3-[(4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-7-methoxyquinolin-2-one.

Molecular Properties

Compound Name3-[(4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-7-methoxyquinolin-2-one
PubChem CID135904093
Molecular FormulaC15H12N2O3S2
Molecular Weight332.41 g/mol
Exact Mass332.03
IUPAC Name3-[(4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-7-methoxyquinolin-2-one
SMILESCOc1ccc2c(c1)=NC(=O)C(=Cc1sc(=S)n(C)c1O)C=2
InChIInChI=1S/C15H12N2O3S2/c1-17-14(19)12(22-15(17)21)6-9-5-8-3-4-10(20-2)7-11(8)16-13(9)18/h3-7,19H,1-2H3
InChIKeyMPHHMMKGJUSGAP-UHFFFAOYSA-N
XLogP1.55
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(3Z)-3-[[4-hydroxy-3-(3-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-7-methoxyquinolin-2-one
CID 136663131
(3Z)-3-[[4-hydroxy-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-7-methoxyquinolin-2-one
CID 136663133
(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
(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
4-hydroxy-5-[(Z)-(6-methoxyindol-3-ylidene)methyl]-3-methyl-1,3-thiazole-2-thione
CID 135778482
3-[(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methylidene]-7-methylquinolin-2-one
CID 1327582
(8E)-8-[[4-hydroxy-3-(4-methoxyphenyl)-2-oxo-1,3-thiazol-5-yl]methylidene]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-one
CID 135654216
4-hydroxy-3-methyl-5-[(E)-(2-piperidin-1-ium-1-ylidenequinolin-3-ylidene)methyl]-1,3-thiazole-2-thione
CID 135836609
(3Z)-3-[(3-acetyl-4-hydroxy-2-imino-1,3-thiazol-5-yl)methylidene]-7-methylquinolin-2-one
CID 135883142
4-hydroxy-5-[(E)-(7-methoxy-2-morpholin-4-ium-4-ylidenequinolin-3-ylidene)methyl]-3H-1,3-thiazole-2-thione
CID 135830689
5-[(Z)-(6,7-dimethoxy-2-oxoquinolin-3-ylidene)methyl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 171369022
N-[4-hydroxy-5-[(7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetamide
CID 135904172

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-7-methoxyquinolin-2-one?
The IUPAC name of 3-[(4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-7-methoxyquinolin-2-one (CID 135904093) is 3-[(4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-7-methoxyquinolin-2-one.
What is the SMILES notation for 3-[(4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-7-methoxyquinolin-2-one?
The canonical SMILES for 3-[(4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-7-methoxyquinolin-2-one is COc1ccc2c(c1)=NC(=O)C(=Cc1sc(=S)n(C)c1O)C=2.
What is the InChIKey of 3-[(4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-7-methoxyquinolin-2-one?
The InChIKey is MPHHMMKGJUSGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S2/c1-17-14(19)12(22-15(17)21)6-9-5-8-3-4-10(20-2)7-11(8)16-13(9)18/h3-7,19H,1-2H3.
What are the key properties of 3-[(4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-7-methoxyquinolin-2-one?
3-[(4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-7-methoxyquinolin-2-one has a molecular weight of 332.41 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-7-methoxyquinolin-2-one is sourced from PubChem (CID 135904093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).