7-[[3-[(1S)-1-methoxyethyl]-1,2,4-thiadiazol-5-yl]oxy]-4-propan-2-ylchromen-2-one

C17H18N2O4S — CID 124854798

IUPAC7-[[3-[(1S)-1-methoxyethyl]-1,2,4-thiadiazol-5-yl]oxy]-4-propan-2-ylchromen-2-one
SMILESCO[C@@H](C)c1nsc(Oc2ccc3c(C(C)C)cc(=O)oc3c2)n1
InChIInChI=1S/C17H18N2O4S/c1-9(2)13-8-15(20)23-14-7-11(5-6-12(13)14)22-17-18-16(19-24-17)10(3)21-4/h5-10H,1-4H3/t10-/m0/s1
InChIKeyXWQDYIJHEOODCS-JTQLQIEISA-N
MW346.41 g/mol
LogP4.27
Rot. Bonds5

About 7-[[3-[(1S)-1-methoxyethyl]-1,2,4-thiadiazol-5-yl]oxy]-4-propan-2-ylchromen-2-one

7-[[3-[(1S)-1-methoxyethyl]-1,2,4-thiadiazol-5-yl]oxy]-4-propan-2-ylchromen-2-one (PubChem CID 124854798) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is 7-[[3-[(1S)-1-methoxyethyl]-1,2,4-thiadiazol-5-yl]oxy]-4-propan-2-ylchromen-2-one.

Molecular Properties

Compound Name7-[[3-[(1S)-1-methoxyethyl]-1,2,4-thiadiazol-5-yl]oxy]-4-propan-2-ylchromen-2-one
PubChem CID124854798
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name7-[[3-[(1S)-1-methoxyethyl]-1,2,4-thiadiazol-5-yl]oxy]-4-propan-2-ylchromen-2-one
SMILESCO[C@@H](C)c1nsc(Oc2ccc3c(C(C)C)cc(=O)oc3c2)n1
InChIInChI=1S/C17H18N2O4S/c1-9(2)13-8-15(20)23-14-7-11(5-6-12(13)14)22-17-18-16(19-24-17)10(3)21-4/h5-10H,1-4H3/t10-/m0/s1
InChIKeyXWQDYIJHEOODCS-JTQLQIEISA-N
XLogP4.27
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-phenyl-7-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]chromen-2-one
CID 133424627
7-[(E)-2-(4-methoxyphenyl)ethenyl]-4-propan-2-ylchromen-2-one
CID 178110195
7-methyl-4-propan-2-ylchromen-2-one
CID 89182688
7-amino-4-propan-2-ylchromen-2-one
CID 134375353
(2-oxo-4-propan-2-ylchromen-7-yl) 3-methylbutane-1-sulfonate
CID 56549319
7-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]-4-propan-2-ylchromen-2-one
CID 29357253
7-[(3-fluoro-4-methoxyphenyl)methoxy]-4-propan-2-ylchromen-2-one
CID 112788248
2-(7-methoxy-2-oxochromen-4-yl)-4-trimethylsilylbutanoic acid
CID 57363666
2-(2-oxo-4-propan-2-ylchromen-7-yl)oxy-N-phenylacetamide
CID 7700509
(2-oxo-4-propan-2-ylchromen-7-yl) 3-methyl-4-oxophthalazine-1-carboxylate
CID 8879889
N-[2,6-di(propan-2-yl)phenyl]-2-(2-oxo-4-propan-2-ylchromen-7-yl)oxyacetamide
CID 29433605
N-methyl-2-(2-oxo-4-propan-2-ylchromen-7-yl)oxy-N-phenylacetamide
CID 29433424

Frequently Asked Questions

What is the IUPAC name of 7-[[3-[(1S)-1-methoxyethyl]-1,2,4-thiadiazol-5-yl]oxy]-4-propan-2-ylchromen-2-one?
The IUPAC name of 7-[[3-[(1S)-1-methoxyethyl]-1,2,4-thiadiazol-5-yl]oxy]-4-propan-2-ylchromen-2-one (CID 124854798) is 7-[[3-[(1S)-1-methoxyethyl]-1,2,4-thiadiazol-5-yl]oxy]-4-propan-2-ylchromen-2-one.
What is the SMILES notation for 7-[[3-[(1S)-1-methoxyethyl]-1,2,4-thiadiazol-5-yl]oxy]-4-propan-2-ylchromen-2-one?
The canonical SMILES for 7-[[3-[(1S)-1-methoxyethyl]-1,2,4-thiadiazol-5-yl]oxy]-4-propan-2-ylchromen-2-one is CO[C@@H](C)c1nsc(Oc2ccc3c(C(C)C)cc(=O)oc3c2)n1.
What is the InChIKey of 7-[[3-[(1S)-1-methoxyethyl]-1,2,4-thiadiazol-5-yl]oxy]-4-propan-2-ylchromen-2-one?
The InChIKey is XWQDYIJHEOODCS-JTQLQIEISA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-9(2)13-8-15(20)23-14-7-11(5-6-12(13)14)22-17-18-16(19-24-17)10(3)21-4/h5-10H,1-4H3/t10-/m0/s1.
What are the key properties of 7-[[3-[(1S)-1-methoxyethyl]-1,2,4-thiadiazol-5-yl]oxy]-4-propan-2-ylchromen-2-one?
7-[[3-[(1S)-1-methoxyethyl]-1,2,4-thiadiazol-5-yl]oxy]-4-propan-2-ylchromen-2-one has a molecular weight of 346.41 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-[(1S)-1-methoxyethyl]-1,2,4-thiadiazol-5-yl]oxy]-4-propan-2-ylchromen-2-one is sourced from PubChem (CID 124854798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).