4-propyl-7-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methoxy]chromen-2-one

C15H14N2O4S — CID 46933173

IUPAC4-propyl-7-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methoxy]chromen-2-one
SMILESCCCc1cc(=O)oc2cc(OCc3n[nH]c(=S)o3)ccc12
InChIInChI=1S/C15H14N2O4S/c1-2-3-9-6-14(18)20-12-7-10(4-5-11(9)12)19-8-13-16-17-15(22)21-13/h4-7H,2-3,8H2,1H3,(H,17,22)
InChIKeyWTEOPJIGCBEGJZ-UHFFFAOYSA-N
MW318.35 g/mol
LogP3.37
Rot. Bonds5

About 4-propyl-7-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methoxy]chromen-2-one

4-propyl-7-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methoxy]chromen-2-one (PubChem CID 46933173) has the molecular formula C15H14N2O4S and a molecular weight of 318.35 g/mol. Its IUPAC name is 4-propyl-7-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methoxy]chromen-2-one.

Molecular Properties

Compound Name4-propyl-7-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methoxy]chromen-2-one
PubChem CID46933173
Molecular FormulaC15H14N2O4S
Molecular Weight318.35 g/mol
Exact Mass318.07
IUPAC Name4-propyl-7-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methoxy]chromen-2-one
SMILESCCCc1cc(=O)oc2cc(OCc3n[nH]c(=S)o3)ccc12
InChIInChI=1S/C15H14N2O4S/c1-2-3-9-6-14(18)20-12-7-10(4-5-11(9)12)19-8-13-16-17-15(22)21-13/h4-7H,2-3,8H2,1H3,(H,17,22)
InChIKeyWTEOPJIGCBEGJZ-UHFFFAOYSA-N
XLogP3.37
TPSA81.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-propyl-7-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methoxy]chromen-2-one?
The IUPAC name of 4-propyl-7-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methoxy]chromen-2-one (CID 46933173) is 4-propyl-7-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methoxy]chromen-2-one.
What is the SMILES notation for 4-propyl-7-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methoxy]chromen-2-one?
The canonical SMILES for 4-propyl-7-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methoxy]chromen-2-one is CCCc1cc(=O)oc2cc(OCc3n[nH]c(=S)o3)ccc12.
What is the InChIKey of 4-propyl-7-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methoxy]chromen-2-one?
The InChIKey is WTEOPJIGCBEGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4S/c1-2-3-9-6-14(18)20-12-7-10(4-5-11(9)12)19-8-13-16-17-15(22)21-13/h4-7H,2-3,8H2,1H3,(H,17,22).
What are the key properties of 4-propyl-7-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methoxy]chromen-2-one?
4-propyl-7-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methoxy]chromen-2-one has a molecular weight of 318.35 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-7-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methoxy]chromen-2-one is sourced from PubChem (CID 46933173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).