2-[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]benzo[f]chromen-3-one

C22H15N3O2S — CID 2906385

IUPAC2-[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]benzo[f]chromen-3-one
SMILESCc1ccc(Nc2nnc(-c3cc4c(ccc5ccccc54)oc3=O)s2)cc1
InChIInChI=1S/C22H15N3O2S/c1-13-6-9-15(10-7-13)23-22-25-24-20(28-22)18-12-17-16-5-3-2-4-14(16)8-11-19(17)27-21(18)26/h2-12H,1H3,(H,23,25)
InChIKeyWEWSYOOEWPKUNV-UHFFFAOYSA-N
MW385.45 g/mol
LogP5.52
Rot. Bonds3

About 2-[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]benzo[f]chromen-3-one

2-[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]benzo[f]chromen-3-one (PubChem CID 2906385) has the molecular formula C22H15N3O2S and a molecular weight of 385.45 g/mol. Its IUPAC name is 2-[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name2-[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]benzo[f]chromen-3-one
PubChem CID2906385
Molecular FormulaC22H15N3O2S
Molecular Weight385.45 g/mol
Exact Mass385.09
IUPAC Name2-[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]benzo[f]chromen-3-one
SMILESCc1ccc(Nc2nnc(-c3cc4c(ccc5ccccc54)oc3=O)s2)cc1
InChIInChI=1S/C22H15N3O2S/c1-13-6-9-15(10-7-13)23-22-25-24-20(28-22)18-12-17-16-5-3-2-4-14(16)8-11-19(17)27-21(18)26/h2-12H,1H3,(H,23,25)
InChIKeyWEWSYOOEWPKUNV-UHFFFAOYSA-N
XLogP5.52
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.45
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]benzo[f]chromen-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]benzo[f]chromen-3-one?
The IUPAC name of 2-[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]benzo[f]chromen-3-one (CID 2906385) is 2-[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]benzo[f]chromen-3-one.
What is the SMILES notation for 2-[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]benzo[f]chromen-3-one?
The canonical SMILES for 2-[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]benzo[f]chromen-3-one is Cc1ccc(Nc2nnc(-c3cc4c(ccc5ccccc54)oc3=O)s2)cc1.
What is the InChIKey of 2-[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]benzo[f]chromen-3-one?
The InChIKey is WEWSYOOEWPKUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O2S/c1-13-6-9-15(10-7-13)23-22-25-24-20(28-22)18-12-17-16-5-3-2-4-14(16)8-11-19(17)27-21(18)26/h2-12H,1H3,(H,23,25).
What are the key properties of 2-[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]benzo[f]chromen-3-one?
2-[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]benzo[f]chromen-3-one has a molecular weight of 385.45 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]benzo[f]chromen-3-one is sourced from PubChem (CID 2906385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).