S-[5-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-1,3,4-oxadiazol-2-yl] benzenecarbothioate

C20H14N2O5S — CID 162643633

IUPACS-[5-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-1,3,4-oxadiazol-2-yl] benzenecarbothioate
SMILESCc1cc(=O)oc2cc(OCc3nnc(SC(=O)c4ccccc4)o3)ccc12
InChIInChI=1S/C20H14N2O5S/c1-12-9-18(23)26-16-10-14(7-8-15(12)16)25-11-17-21-22-20(27-17)28-19(24)13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyZHTSSHOIDHSRLX-UHFFFAOYSA-N
MW394.41 g/mol
LogP4.00
Rot. Bonds5

About S-[5-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-1,3,4-oxadiazol-2-yl] benzenecarbothioate

S-[5-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-1,3,4-oxadiazol-2-yl] benzenecarbothioate (PubChem CID 162643633) has the molecular formula C20H14N2O5S and a molecular weight of 394.41 g/mol. Its IUPAC name is S-[5-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-1,3,4-oxadiazol-2-yl] benzenecarbothioate.

Molecular Properties

Compound NameS-[5-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-1,3,4-oxadiazol-2-yl] benzenecarbothioate
PubChem CID162643633
Molecular FormulaC20H14N2O5S
Molecular Weight394.41 g/mol
Exact Mass394.06
IUPAC NameS-[5-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-1,3,4-oxadiazol-2-yl] benzenecarbothioate
SMILESCc1cc(=O)oc2cc(OCc3nnc(SC(=O)c4ccccc4)o3)ccc12
InChIInChI=1S/C20H14N2O5S/c1-12-9-18(23)26-16-10-14(7-8-15(12)16)25-11-17-21-22-20(27-17)28-19(24)13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyZHTSSHOIDHSRLX-UHFFFAOYSA-N
XLogP4.00
TPSA95.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[5-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-1,3,4-oxadiazol-2-yl] benzenecarbothioate?
The IUPAC name of S-[5-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-1,3,4-oxadiazol-2-yl] benzenecarbothioate (CID 162643633) is S-[5-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-1,3,4-oxadiazol-2-yl] benzenecarbothioate.
What is the SMILES notation for S-[5-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-1,3,4-oxadiazol-2-yl] benzenecarbothioate?
The canonical SMILES for S-[5-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-1,3,4-oxadiazol-2-yl] benzenecarbothioate is Cc1cc(=O)oc2cc(OCc3nnc(SC(=O)c4ccccc4)o3)ccc12.
What is the InChIKey of S-[5-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-1,3,4-oxadiazol-2-yl] benzenecarbothioate?
The InChIKey is ZHTSSHOIDHSRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O5S/c1-12-9-18(23)26-16-10-14(7-8-15(12)16)25-11-17-21-22-20(27-17)28-19(24)13-5-3-2-4-6-13/h2-10H,11H2,1H3.
What are the key properties of S-[5-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-1,3,4-oxadiazol-2-yl] benzenecarbothioate?
S-[5-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-1,3,4-oxadiazol-2-yl] benzenecarbothioate has a molecular weight of 394.41 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-1,3,4-oxadiazol-2-yl] benzenecarbothioate is sourced from PubChem (CID 162643633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).