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

C21H16N2O4S2 — CID 136663131

IUPAC(3Z)-3-[[4-hydroxy-3-(3-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-7-methoxyquinolin-2-one
SMILESCOc1cccc(-n2c(O)c(/C=C3/C=c4ccc(OC)cc4=NC3=O)sc2=S)c1
InChIInChI=1S/C21H16N2O4S2/c1-26-15-5-3-4-14(10-15)23-20(25)18(29-21(23)28)9-13-8-12-6-7-16(27-2)11-17(12)22-19(13)24/h3-11,25H,1-2H3/b13-9-
InChIKeyIQLWGWGCZDAJDD-LCYFTJDESA-N
MW424.50 g/mol
LogP3.01
Rot. Bonds4

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

(3Z)-3-[[4-hydroxy-3-(3-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-7-methoxyquinolin-2-one (PubChem CID 136663131) has the molecular formula C21H16N2O4S2 and a molecular weight of 424.50 g/mol. Its IUPAC name is (3Z)-3-[[4-hydroxy-3-(3-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-7-methoxyquinolin-2-one.

Molecular Properties

Compound Name(3Z)-3-[[4-hydroxy-3-(3-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-7-methoxyquinolin-2-one
PubChem CID136663131
Molecular FormulaC21H16N2O4S2
Molecular Weight424.50 g/mol
Exact Mass424.06
IUPAC Name(3Z)-3-[[4-hydroxy-3-(3-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-7-methoxyquinolin-2-one
SMILESCOc1cccc(-n2c(O)c(/C=C3/C=c4ccc(OC)cc4=NC3=O)sc2=S)c1
InChIInChI=1S/C21H16N2O4S2/c1-26-15-5-3-4-14(10-15)23-20(25)18(29-21(23)28)9-13-8-12-6-7-16(27-2)11-17(12)22-19(13)24/h3-11,25H,1-2H3/b13-9-
InChIKeyIQLWGWGCZDAJDD-LCYFTJDESA-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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Related Compounds

(3Z)-3-[[4-hydroxy-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-7-methoxyquinolin-2-one
CID 136663133
3-[(4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-7-methoxyquinolin-2-one
CID 135904093
(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
(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
3-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid
CID 136920037
(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
5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-3-(3-methylphenyl)-1,3-thiazole-2-thione
CID 2034665
3-[(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methylidene]-7-methylquinolin-2-one
CID 1327582
(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
4-hydroxy-3-(4-methoxyphenyl)-5-[(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
CID 1238532
5-[(2,5-dimethylindol-3-ylidene)methyl]-4-hydroxy-3-(3-methylphenyl)-1,3-thiazole-2-thione
CID 1328812
4-hydroxy-5-[(Z)-(6-methoxyindol-3-ylidene)methyl]-3-methyl-1,3-thiazole-2-thione
CID 135778482

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[4-hydroxy-3-(3-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-7-methoxyquinolin-2-one?
The IUPAC name of (3Z)-3-[[4-hydroxy-3-(3-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-7-methoxyquinolin-2-one (CID 136663131) is (3Z)-3-[[4-hydroxy-3-(3-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-7-methoxyquinolin-2-one.
What is the SMILES notation for (3Z)-3-[[4-hydroxy-3-(3-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-7-methoxyquinolin-2-one?
The canonical SMILES for (3Z)-3-[[4-hydroxy-3-(3-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-7-methoxyquinolin-2-one is COc1cccc(-n2c(O)c(/C=C3/C=c4ccc(OC)cc4=NC3=O)sc2=S)c1.
What is the InChIKey of (3Z)-3-[[4-hydroxy-3-(3-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-7-methoxyquinolin-2-one?
The InChIKey is IQLWGWGCZDAJDD-LCYFTJDESA-N. The full InChI is InChI=1S/C21H16N2O4S2/c1-26-15-5-3-4-14(10-15)23-20(25)18(29-21(23)28)9-13-8-12-6-7-16(27-2)11-17(12)22-19(13)24/h3-11,25H,1-2H3/b13-9-.
What are the key properties of (3Z)-3-[[4-hydroxy-3-(3-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-7-methoxyquinolin-2-one?
(3Z)-3-[[4-hydroxy-3-(3-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 (3Z)-3-[[4-hydroxy-3-(3-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-7-methoxyquinolin-2-one is sourced from PubChem (CID 136663131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).