4-hydroxy-6-methyl-3-(6-phenylimino-[1,2,4]thiadiazolo[3,2-b][1,3,4]oxadiazol-2-yl)chromen-2-one

C19H12N4O4S — CID 135423708

IUPAC4-hydroxy-6-methyl-3-(6-phenylimino-[1,2,4]thiadiazolo[3,2-b][1,3,4]oxadiazol-2-yl)chromen-2-one
SMILESCc1ccc2oc(=O)c(-c3nn4s/c(=N\c5ccccc5)nc4o3)c(O)c2c1
InChIInChI=1S/C19H12N4O4S/c1-10-7-8-13-12(9-10)15(24)14(17(25)26-13)16-22-23-19(27-16)21-18(28-23)20-11-5-3-2-4-6-11/h2-9,24H,1H3/b20-18-
InChIKeyIOPJOXLIHOHMMX-ZZEZOPTASA-N
MW392.40 g/mol
LogP3.40
Rot. Bonds2

About 4-hydroxy-6-methyl-3-(6-phenylimino-[1,2,4]thiadiazolo[3,2-b][1,3,4]oxadiazol-2-yl)chromen-2-one

4-hydroxy-6-methyl-3-(6-phenylimino-[1,2,4]thiadiazolo[3,2-b][1,3,4]oxadiazol-2-yl)chromen-2-one (PubChem CID 135423708) has the molecular formula C19H12N4O4S and a molecular weight of 392.40 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-(6-phenylimino-[1,2,4]thiadiazolo[3,2-b][1,3,4]oxadiazol-2-yl)chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-(6-phenylimino-[1,2,4]thiadiazolo[3,2-b][1,3,4]oxadiazol-2-yl)chromen-2-one
PubChem CID135423708
Molecular FormulaC19H12N4O4S
Molecular Weight392.40 g/mol
Exact Mass392.06
IUPAC Name4-hydroxy-6-methyl-3-(6-phenylimino-[1,2,4]thiadiazolo[3,2-b][1,3,4]oxadiazol-2-yl)chromen-2-one
SMILESCc1ccc2oc(=O)c(-c3nn4s/c(=N\c5ccccc5)nc4o3)c(O)c2c1
InChIInChI=1S/C19H12N4O4S/c1-10-7-8-13-12(9-10)15(24)14(17(25)26-13)16-22-23-19(27-16)21-18(28-23)20-11-5-3-2-4-6-11/h2-9,24H,1H3/b20-18-
InChIKeyIOPJOXLIHOHMMX-ZZEZOPTASA-N
XLogP3.40
TPSA106.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_N_5A(3)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

3-(2-amino-6-phenylpyrimidin-4-yl)-4-hydroxy-6-methylchromen-2-one
CID 135479945
4-hydroxy-6-methyl-3-(methyliminomethyl)chromen-2-one
CID 136698388
N-(4-chlorophenyl)-2-(3-fluorophenyl)-[1,2,4]thiadiazolo[3,2-b][1,3,4]oxadiazol-6-imine
CID 10736389
3-(2,4-dimethylphenyl)-4-hydroxychromen-2-one
CID 54676463
5-methyl-3-phenyl-1-benzofuran-2-ol
CID 162399552
5-methyl-2-phenyl-1-benzofuran-3-ol
CID 71372497
4-hydroxy-6-methyl-3-(3-oxo-2-phenylbutyl)chromen-2-one
CID 54690931
3,4-dihydroxy-6-phenylchromen-2-one
CID 54690428
13-(4-hydroxy-6-methyl-2-oxochromen-3-yl)-6,20-dimethyl-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,17(22),18,20-octaene-11,15-dione
CID 54716867
2-amino-6-(4-hydroxy-2-oxochromen-3-yl)-4-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]pyridine-3-carbonitrile
CID 139218406
1-hydroxy-2-methylbenzo[c]chromen-6-one
CID 57325981
3-[3-(4-chlorophenyl)-5-methyl-1H-indol-2-yl]-4-hydroxychromen-2-one
CID 122394241

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-methyl-3-(6-phenylimino-[1,2,4]thiadiazolo[3,2-b][1,3,4]oxadiazol-2-yl)chromen-2-one?
The IUPAC name of 4-hydroxy-6-methyl-3-(6-phenylimino-[1,2,4]thiadiazolo[3,2-b][1,3,4]oxadiazol-2-yl)chromen-2-one (CID 135423708) is 4-hydroxy-6-methyl-3-(6-phenylimino-[1,2,4]thiadiazolo[3,2-b][1,3,4]oxadiazol-2-yl)chromen-2-one.
What is the SMILES notation for 4-hydroxy-6-methyl-3-(6-phenylimino-[1,2,4]thiadiazolo[3,2-b][1,3,4]oxadiazol-2-yl)chromen-2-one?
The canonical SMILES for 4-hydroxy-6-methyl-3-(6-phenylimino-[1,2,4]thiadiazolo[3,2-b][1,3,4]oxadiazol-2-yl)chromen-2-one is Cc1ccc2oc(=O)c(-c3nn4s/c(=N\c5ccccc5)nc4o3)c(O)c2c1.
What is the InChIKey of 4-hydroxy-6-methyl-3-(6-phenylimino-[1,2,4]thiadiazolo[3,2-b][1,3,4]oxadiazol-2-yl)chromen-2-one?
The InChIKey is IOPJOXLIHOHMMX-ZZEZOPTASA-N. The full InChI is InChI=1S/C19H12N4O4S/c1-10-7-8-13-12(9-10)15(24)14(17(25)26-13)16-22-23-19(27-16)21-18(28-23)20-11-5-3-2-4-6-11/h2-9,24H,1H3/b20-18-.
What are the key properties of 4-hydroxy-6-methyl-3-(6-phenylimino-[1,2,4]thiadiazolo[3,2-b][1,3,4]oxadiazol-2-yl)chromen-2-one?
4-hydroxy-6-methyl-3-(6-phenylimino-[1,2,4]thiadiazolo[3,2-b][1,3,4]oxadiazol-2-yl)chromen-2-one has a molecular weight of 392.40 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-methyl-3-(6-phenylimino-[1,2,4]thiadiazolo[3,2-b][1,3,4]oxadiazol-2-yl)chromen-2-one is sourced from PubChem (CID 135423708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).