3-[4-[(N-phenylanilino)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]chromen-2-one

C24H17N3O3S — CID 122164721

IUPAC3-[4-[(N-phenylanilino)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1nn(CN(c2ccccc2)c2ccccc2)c(=S)o1
InChIInChI=1S/C24H17N3O3S/c28-23-20(15-17-9-7-8-14-21(17)29-23)22-25-27(24(31)30-22)16-26(18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-15H,16H2
InChIKeyZJECSDHVWOWKOB-UHFFFAOYSA-N
MW427.49 g/mol
LogP5.77
Rot. Bonds5

About 3-[4-[(N-phenylanilino)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]chromen-2-one

3-[4-[(N-phenylanilino)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]chromen-2-one (PubChem CID 122164721) has the molecular formula C24H17N3O3S and a molecular weight of 427.49 g/mol. Its IUPAC name is 3-[4-[(N-phenylanilino)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]chromen-2-one.

Molecular Properties

Compound Name3-[4-[(N-phenylanilino)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]chromen-2-one
PubChem CID122164721
Molecular FormulaC24H17N3O3S
Molecular Weight427.49 g/mol
Exact Mass427.10
IUPAC Name3-[4-[(N-phenylanilino)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1nn(CN(c2ccccc2)c2ccccc2)c(=S)o1
InChIInChI=1S/C24H17N3O3S/c28-23-20(15-17-9-7-8-14-21(17)29-23)22-25-27(24(31)30-22)16-26(18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-15H,16H2
InChIKeyZJECSDHVWOWKOB-UHFFFAOYSA-N
XLogP5.77
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.49
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 3-[4-[(N-phenylanilino)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]chromen-2-one?
The IUPAC name of 3-[4-[(N-phenylanilino)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]chromen-2-one (CID 122164721) is 3-[4-[(N-phenylanilino)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]chromen-2-one.
What is the SMILES notation for 3-[4-[(N-phenylanilino)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]chromen-2-one?
The canonical SMILES for 3-[4-[(N-phenylanilino)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]chromen-2-one is O=c1oc2ccccc2cc1-c1nn(CN(c2ccccc2)c2ccccc2)c(=S)o1.
What is the InChIKey of 3-[4-[(N-phenylanilino)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]chromen-2-one?
The InChIKey is ZJECSDHVWOWKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O3S/c28-23-20(15-17-9-7-8-14-21(17)29-23)22-25-27(24(31)30-22)16-26(18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-15H,16H2.
What are the key properties of 3-[4-[(N-phenylanilino)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]chromen-2-one?
3-[4-[(N-phenylanilino)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]chromen-2-one has a molecular weight of 427.49 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(N-phenylanilino)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]chromen-2-one is sourced from PubChem (CID 122164721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).