4-phenyl-7-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]chromen-2-one

C20H16N2O3S — CID 133424627

IUPAC4-phenyl-7-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]chromen-2-one
SMILESCC(C)c1nsc(Oc2ccc3c(-c4ccccc4)cc(=O)oc3c2)n1
InChIInChI=1S/C20H16N2O3S/c1-12(2)19-21-20(26-22-19)24-14-8-9-15-16(13-6-4-3-5-7-13)11-18(23)25-17(15)10-14/h3-12H,1-2H3
InChIKeyPMLLXTZLSRISBH-UHFFFAOYSA-N
MW364.43 g/mol
LogP5.23
Rot. Bonds4

About 4-phenyl-7-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]chromen-2-one

4-phenyl-7-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]chromen-2-one (PubChem CID 133424627) has the molecular formula C20H16N2O3S and a molecular weight of 364.43 g/mol. Its IUPAC name is 4-phenyl-7-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]chromen-2-one.

Molecular Properties

Compound Name4-phenyl-7-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]chromen-2-one
PubChem CID133424627
Molecular FormulaC20H16N2O3S
Molecular Weight364.43 g/mol
Exact Mass364.09
IUPAC Name4-phenyl-7-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]chromen-2-one
SMILESCC(C)c1nsc(Oc2ccc3c(-c4ccccc4)cc(=O)oc3c2)n1
InChIInChI=1S/C20H16N2O3S/c1-12(2)19-21-20(26-22-19)24-14-8-9-15-16(13-6-4-3-5-7-13)11-18(23)25-17(15)10-14/h3-12H,1-2H3
InChIKeyPMLLXTZLSRISBH-UHFFFAOYSA-N
XLogP5.23
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.43
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[[3-[(1S)-1-methoxyethyl]-1,2,4-thiadiazol-5-yl]oxy]-4-propan-2-ylchromen-2-one
CID 124854798
7-[(2R)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one
CID 2325271
7-ethoxy-4-phenylchromen-2-one
CID 678937
7-[(2R)-1-methoxypropan-2-yl]oxy-4-phenylchromen-2-one
CID 172878951
7-[(4-amino-1,3,5-triazin-2-yl)oxy]-4-phenylchromen-2-one
CID 167762135
7-(2-methylprop-2-enoxy)-4-phenylchromen-2-one
CID 701624
4-phenyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]oxychromen-2-one
CID 36552436
propan-2-yl 2-(2-oxo-4-phenylchromen-7-yl)oxybutanoate
CID 23878292
(2R)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]propanoic acid
CID 5428805
(2S)-N-(3-hydroxypropyl)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanamide
CID 7095334
(2S)-2-(2-oxo-4-phenylchromen-7-yl)oxy-N-(pyridin-2-ylmethyl)propanamide
CID 7070060
(2R)-3-methyl-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]butanoic acid
CID 75490946

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-7-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]chromen-2-one?
The IUPAC name of 4-phenyl-7-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]chromen-2-one (CID 133424627) is 4-phenyl-7-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]chromen-2-one.
What is the SMILES notation for 4-phenyl-7-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]chromen-2-one?
The canonical SMILES for 4-phenyl-7-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]chromen-2-one is CC(C)c1nsc(Oc2ccc3c(-c4ccccc4)cc(=O)oc3c2)n1.
What is the InChIKey of 4-phenyl-7-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]chromen-2-one?
The InChIKey is PMLLXTZLSRISBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3S/c1-12(2)19-21-20(26-22-19)24-14-8-9-15-16(13-6-4-3-5-7-13)11-18(23)25-17(15)10-14/h3-12H,1-2H3.
What are the key properties of 4-phenyl-7-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]chromen-2-one?
4-phenyl-7-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]chromen-2-one has a molecular weight of 364.43 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-7-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]chromen-2-one is sourced from PubChem (CID 133424627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).