7-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methoxy]-4-phenylchromen-2-one

C20H17N3O3S — CID 155554759

IUPAC7-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methoxy]-4-phenylchromen-2-one
SMILESCCNc1nnc(COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)s1
InChIInChI=1S/C20H17N3O3S/c1-2-21-20-23-22-18(27-20)12-25-14-8-9-15-16(13-6-4-3-5-7-13)11-19(24)26-17(15)10-14/h3-11H,2,12H2,1H3,(H,21,23)
InChIKeyRUDROSRVEROWJW-UHFFFAOYSA-N
MW379.44 g/mol
LogP4.32
Rot. Bonds6

About 7-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methoxy]-4-phenylchromen-2-one

7-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methoxy]-4-phenylchromen-2-one (PubChem CID 155554759) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is 7-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methoxy]-4-phenylchromen-2-one.

Molecular Properties

Compound Name7-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methoxy]-4-phenylchromen-2-one
PubChem CID155554759
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC Name7-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methoxy]-4-phenylchromen-2-one
SMILESCCNc1nnc(COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)s1
InChIInChI=1S/C20H17N3O3S/c1-2-21-20-23-22-18(27-20)12-25-14-8-9-15-16(13-6-4-3-5-7-13)11-19(24)26-17(15)10-14/h3-11H,2,12H2,1H3,(H,21,23)
InChIKeyRUDROSRVEROWJW-UHFFFAOYSA-N
XLogP4.32
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methoxy]-4-phenylchromen-2-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 7-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methoxy]-4-phenylchromen-2-one?
The IUPAC name of 7-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methoxy]-4-phenylchromen-2-one (CID 155554759) is 7-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methoxy]-4-phenylchromen-2-one.
What is the SMILES notation for 7-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methoxy]-4-phenylchromen-2-one?
The canonical SMILES for 7-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methoxy]-4-phenylchromen-2-one is CCNc1nnc(COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)s1.
What is the InChIKey of 7-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methoxy]-4-phenylchromen-2-one?
The InChIKey is RUDROSRVEROWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S/c1-2-21-20-23-22-18(27-20)12-25-14-8-9-15-16(13-6-4-3-5-7-13)11-19(24)26-17(15)10-14/h3-11H,2,12H2,1H3,(H,21,23).
What are the key properties of 7-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methoxy]-4-phenylchromen-2-one?
7-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methoxy]-4-phenylchromen-2-one has a molecular weight of 379.44 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methoxy]-4-phenylchromen-2-one is sourced from PubChem (CID 155554759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).