4-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one

C19H20N2O6S2 — CID 55424796

IUPAC4-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one
SMILESCCc1cc2c(CSc3nnc(CC4CCS(=O)(=O)C4)o3)cc(=O)oc2cc1O
InChIInChI=1S/C19H20N2O6S2/c1-2-12-6-14-13(7-18(23)26-16(14)8-15(12)22)9-28-19-21-20-17(27-19)5-11-3-4-29(24,25)10-11/h6-8,11,22H,2-5,9-10H2,1H3
InChIKeyGQKCXPYZCBXFHI-UHFFFAOYSA-N
MW436.51 g/mol
LogP2.71
Rot. Bonds6

About 4-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one

4-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one (PubChem CID 55424796) has the molecular formula C19H20N2O6S2 and a molecular weight of 436.51 g/mol. Its IUPAC name is 4-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one.

Molecular Properties

Compound Name4-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one
PubChem CID55424796
Molecular FormulaC19H20N2O6S2
Molecular Weight436.51 g/mol
Exact Mass436.08
IUPAC Name4-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one
SMILESCCc1cc2c(CSc3nnc(CC4CCS(=O)(=O)C4)o3)cc(=O)oc2cc1O
InChIInChI=1S/C19H20N2O6S2/c1-2-12-6-14-13(7-18(23)26-16(14)8-15(12)22)9-28-19-21-20-17(27-19)5-11-3-4-29(24,25)10-11/h6-8,11,22H,2-5,9-10H2,1H3
InChIKeyGQKCXPYZCBXFHI-UHFFFAOYSA-N
XLogP2.71
TPSA123.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one?
The IUPAC name of 4-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one (CID 55424796) is 4-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one.
What is the SMILES notation for 4-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one?
The canonical SMILES for 4-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one is CCc1cc2c(CSc3nnc(CC4CCS(=O)(=O)C4)o3)cc(=O)oc2cc1O.
What is the InChIKey of 4-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one?
The InChIKey is GQKCXPYZCBXFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6S2/c1-2-12-6-14-13(7-18(23)26-16(14)8-15(12)22)9-28-19-21-20-17(27-19)5-11-3-4-29(24,25)10-11/h6-8,11,22H,2-5,9-10H2,1H3.
What are the key properties of 4-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one?
4-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one has a molecular weight of 436.51 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one is sourced from PubChem (CID 55424796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).