3-[5-ethyl-2-(4-ethylanilino)-1,3-thiazol-4-yl]-8-methoxychromen-2-one

C23H22N2O3S — CID 4523558

IUPAC3-[5-ethyl-2-(4-ethylanilino)-1,3-thiazol-4-yl]-8-methoxychromen-2-one
SMILESCCc1ccc(Nc2nc(-c3cc4cccc(OC)c4oc3=O)c(CC)s2)cc1
InChIInChI=1S/C23H22N2O3S/c1-4-14-9-11-16(12-10-14)24-23-25-20(19(5-2)29-23)17-13-15-7-6-8-18(27-3)21(15)28-22(17)26/h6-13H,4-5H2,1-3H3,(H,24,25)
InChIKeyLVNALLPYXZTRDI-UHFFFAOYSA-N
MW406.51 g/mol
LogP5.79
Rot. Bonds6

About 3-[5-ethyl-2-(4-ethylanilino)-1,3-thiazol-4-yl]-8-methoxychromen-2-one

3-[5-ethyl-2-(4-ethylanilino)-1,3-thiazol-4-yl]-8-methoxychromen-2-one (PubChem CID 4523558) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is 3-[5-ethyl-2-(4-ethylanilino)-1,3-thiazol-4-yl]-8-methoxychromen-2-one.

Molecular Properties

Compound Name3-[5-ethyl-2-(4-ethylanilino)-1,3-thiazol-4-yl]-8-methoxychromen-2-one
PubChem CID4523558
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC Name3-[5-ethyl-2-(4-ethylanilino)-1,3-thiazol-4-yl]-8-methoxychromen-2-one
SMILESCCc1ccc(Nc2nc(-c3cc4cccc(OC)c4oc3=O)c(CC)s2)cc1
InChIInChI=1S/C23H22N2O3S/c1-4-14-9-11-16(12-10-14)24-23-25-20(19(5-2)29-23)17-13-15-7-6-8-18(27-3)21(15)28-22(17)26/h6-13H,4-5H2,1-3H3,(H,24,25)
InChIKeyLVNALLPYXZTRDI-UHFFFAOYSA-N
XLogP5.79
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.51
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-ethyl-2-(4-ethylanilino)-1,3-thiazol-4-yl]-8-methoxychromen-2-one?
The IUPAC name of 3-[5-ethyl-2-(4-ethylanilino)-1,3-thiazol-4-yl]-8-methoxychromen-2-one (CID 4523558) is 3-[5-ethyl-2-(4-ethylanilino)-1,3-thiazol-4-yl]-8-methoxychromen-2-one.
What is the SMILES notation for 3-[5-ethyl-2-(4-ethylanilino)-1,3-thiazol-4-yl]-8-methoxychromen-2-one?
The canonical SMILES for 3-[5-ethyl-2-(4-ethylanilino)-1,3-thiazol-4-yl]-8-methoxychromen-2-one is CCc1ccc(Nc2nc(-c3cc4cccc(OC)c4oc3=O)c(CC)s2)cc1.
What is the InChIKey of 3-[5-ethyl-2-(4-ethylanilino)-1,3-thiazol-4-yl]-8-methoxychromen-2-one?
The InChIKey is LVNALLPYXZTRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3S/c1-4-14-9-11-16(12-10-14)24-23-25-20(19(5-2)29-23)17-13-15-7-6-8-18(27-3)21(15)28-22(17)26/h6-13H,4-5H2,1-3H3,(H,24,25).
What are the key properties of 3-[5-ethyl-2-(4-ethylanilino)-1,3-thiazol-4-yl]-8-methoxychromen-2-one?
3-[5-ethyl-2-(4-ethylanilino)-1,3-thiazol-4-yl]-8-methoxychromen-2-one has a molecular weight of 406.51 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-ethyl-2-(4-ethylanilino)-1,3-thiazol-4-yl]-8-methoxychromen-2-one is sourced from PubChem (CID 4523558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).