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

C22H20N2O3S — CID 4520386

IUPAC3-[2-(2,3-dimethylanilino)-5-methyl-1,3-thiazol-4-yl]-8-methoxychromen-2-one
SMILESCOc1cccc2cc(-c3nc(Nc4cccc(C)c4C)sc3C)c(=O)oc12
InChIInChI=1S/C22H20N2O3S/c1-12-7-5-9-17(13(12)2)23-22-24-19(14(3)28-22)16-11-15-8-6-10-18(26-4)20(15)27-21(16)25/h5-11H,1-4H3,(H,23,24)
InChIKeyJFXFNWPOIPGQAC-UHFFFAOYSA-N
MW392.48 g/mol
LogP5.59
Rot. Bonds4

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

3-[2-(2,3-dimethylanilino)-5-methyl-1,3-thiazol-4-yl]-8-methoxychromen-2-one (PubChem CID 4520386) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is 3-[2-(2,3-dimethylanilino)-5-methyl-1,3-thiazol-4-yl]-8-methoxychromen-2-one.

Molecular Properties

Compound Name3-[2-(2,3-dimethylanilino)-5-methyl-1,3-thiazol-4-yl]-8-methoxychromen-2-one
PubChem CID4520386
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC Name3-[2-(2,3-dimethylanilino)-5-methyl-1,3-thiazol-4-yl]-8-methoxychromen-2-one
SMILESCOc1cccc2cc(-c3nc(Nc4cccc(C)c4C)sc3C)c(=O)oc12
InChIInChI=1S/C22H20N2O3S/c1-12-7-5-9-17(13(12)2)23-22-24-19(14(3)28-22)16-11-15-8-6-10-18(26-4)20(15)27-21(16)25/h5-11H,1-4H3,(H,23,24)
InChIKeyJFXFNWPOIPGQAC-UHFFFAOYSA-N
XLogP5.59
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.48
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-(2,3-dimethylanilino)-5-methyl-1,3-thiazol-4-yl]-8-methoxychromen-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 3-[2-(2,3-dimethylanilino)-5-methyl-1,3-thiazol-4-yl]-8-methoxychromen-2-one?
The IUPAC name of 3-[2-(2,3-dimethylanilino)-5-methyl-1,3-thiazol-4-yl]-8-methoxychromen-2-one (CID 4520386) is 3-[2-(2,3-dimethylanilino)-5-methyl-1,3-thiazol-4-yl]-8-methoxychromen-2-one.
What is the SMILES notation for 3-[2-(2,3-dimethylanilino)-5-methyl-1,3-thiazol-4-yl]-8-methoxychromen-2-one?
The canonical SMILES for 3-[2-(2,3-dimethylanilino)-5-methyl-1,3-thiazol-4-yl]-8-methoxychromen-2-one is COc1cccc2cc(-c3nc(Nc4cccc(C)c4C)sc3C)c(=O)oc12.
What is the InChIKey of 3-[2-(2,3-dimethylanilino)-5-methyl-1,3-thiazol-4-yl]-8-methoxychromen-2-one?
The InChIKey is JFXFNWPOIPGQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S/c1-12-7-5-9-17(13(12)2)23-22-24-19(14(3)28-22)16-11-15-8-6-10-18(26-4)20(15)27-21(16)25/h5-11H,1-4H3,(H,23,24).
What are the key properties of 3-[2-(2,3-dimethylanilino)-5-methyl-1,3-thiazol-4-yl]-8-methoxychromen-2-one?
3-[2-(2,3-dimethylanilino)-5-methyl-1,3-thiazol-4-yl]-8-methoxychromen-2-one has a molecular weight of 392.48 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dimethylanilino)-5-methyl-1,3-thiazol-4-yl]-8-methoxychromen-2-one is sourced from PubChem (CID 4520386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).