7-[[5-[2-(diethylamino)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-4-methylchromen-2-one

C19H23N3O3S2 — CID 71459049

IUPAC7-[[5-[2-(diethylamino)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-4-methylchromen-2-one
SMILESCCN(CC)CCSc1nnc(COc2ccc3c(C)cc(=O)oc3c2)s1
InChIInChI=1S/C19H23N3O3S2/c1-4-22(5-2)8-9-26-19-21-20-17(27-19)12-24-14-6-7-15-13(3)10-18(23)25-16(15)11-14/h6-7,10-11H,4-5,8-9,12H2,1-3H3
InChIKeyNGEASUDJSWXSJE-UHFFFAOYSA-N
MW405.55 g/mol
LogP3.97
Rot. Bonds9

About 7-[[5-[2-(diethylamino)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-4-methylchromen-2-one

7-[[5-[2-(diethylamino)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-4-methylchromen-2-one (PubChem CID 71459049) has the molecular formula C19H23N3O3S2 and a molecular weight of 405.55 g/mol. Its IUPAC name is 7-[[5-[2-(diethylamino)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[[5-[2-(diethylamino)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-4-methylchromen-2-one
PubChem CID71459049
Molecular FormulaC19H23N3O3S2
Molecular Weight405.55 g/mol
Exact Mass405.12
IUPAC Name7-[[5-[2-(diethylamino)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-4-methylchromen-2-one
SMILESCCN(CC)CCSc1nnc(COc2ccc3c(C)cc(=O)oc3c2)s1
InChIInChI=1S/C19H23N3O3S2/c1-4-22(5-2)8-9-26-19-21-20-17(27-19)12-24-14-6-7-15-13(3)10-18(23)25-16(15)11-14/h6-7,10-11H,4-5,8-9,12H2,1-3H3
InChIKeyNGEASUDJSWXSJE-UHFFFAOYSA-N
XLogP3.97
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-[[5-[2-(diethylamino)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-4-methylchromen-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-[2-(diethylamino)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-4-methylchromen-2-one?
The IUPAC name of 7-[[5-[2-(diethylamino)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-4-methylchromen-2-one (CID 71459049) is 7-[[5-[2-(diethylamino)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-4-methylchromen-2-one.
What is the SMILES notation for 7-[[5-[2-(diethylamino)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-4-methylchromen-2-one?
The canonical SMILES for 7-[[5-[2-(diethylamino)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-4-methylchromen-2-one is CCN(CC)CCSc1nnc(COc2ccc3c(C)cc(=O)oc3c2)s1.
What is the InChIKey of 7-[[5-[2-(diethylamino)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-4-methylchromen-2-one?
The InChIKey is NGEASUDJSWXSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S2/c1-4-22(5-2)8-9-26-19-21-20-17(27-19)12-24-14-6-7-15-13(3)10-18(23)25-16(15)11-14/h6-7,10-11H,4-5,8-9,12H2,1-3H3.
What are the key properties of 7-[[5-[2-(diethylamino)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-4-methylchromen-2-one?
7-[[5-[2-(diethylamino)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-4-methylchromen-2-one has a molecular weight of 405.55 g/mol, XLogP of 3.97, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-[2-(diethylamino)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]methoxy]-4-methylchromen-2-one is sourced from PubChem (CID 71459049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).