8-chloro-3-[2-[2-[3-(methylamino)propoxy]anilino]-1,3-thiazol-4-yl]chromen-2-one

C22H20ClN3O3S — CID 118688966

About 8-chloro-3-[2-[2-[3-(methylamino)propoxy]anilino]-1,3-thiazol-4-yl]chromen-2-one

8-chloro-3-[2-[2-[3-(methylamino)propoxy]anilino]-1,3-thiazol-4-yl]chromen-2-one (PubChem CID 118688966) has the molecular formula C22H20ClN3O3S and a molecular weight of 441.94 g/mol. Its IUPAC name is 8-chloro-3-[2-[2-[3-(methylamino)propoxy]anilino]-1,3-thiazol-4-yl]chromen-2-one.

Molecular Properties

• Compound Name: 8-chloro-3-[2-[2-[3-(methylamino)propoxy]anilino]-1,3-thiazol-4-yl]chromen-2-one
• PubChem CID: 118688966
• Molecular Formula: C22H20ClN3O3S
• Molecular Weight: 441.94 g/mol
• Exact Mass: 441.09
• IUPAC Name: 8-chloro-3-[2-[2-[3-(methylamino)propoxy]anilino]-1,3-thiazol-4-yl]chromen-2-one
• SMILES: CNCCCOc1ccccc1Nc1nc(-c2cc3cccc(Cl)c3oc2=O)cs1
• InChI: InChI=1S/C22H20ClN3O3S/c1-24-10-5-11-28-19-9-3-2-8-17(19)25-22-26-18(13-30-22)15-12-14-6-4-7-16(23)20(14)29-21(15)27/h2-4,6-9,12-13,24H,5,10-11H2,1H3,(H,25,26)
• InChIKey: LOKZKQDRKKAVMK-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 76.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.94
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[2-[2-[3-(methylamino)propoxy]anilino]-1,3-thiazol-4-yl]chromen-2-one?

The IUPAC name of 8-chloro-3-[2-[2-[3-(methylamino)propoxy]anilino]-1,3-thiazol-4-yl]chromen-2-one (CID 118688966) is 8-chloro-3-[2-[2-[3-(methylamino)propoxy]anilino]-1,3-thiazol-4-yl]chromen-2-one.

What is the SMILES notation for 8-chloro-3-[2-[2-[3-(methylamino)propoxy]anilino]-1,3-thiazol-4-yl]chromen-2-one?

The canonical SMILES for 8-chloro-3-[2-[2-[3-(methylamino)propoxy]anilino]-1,3-thiazol-4-yl]chromen-2-one is CNCCCOc1ccccc1Nc1nc(-c2cc3cccc(Cl)c3oc2=O)cs1.

What is the InChIKey of 8-chloro-3-[2-[2-[3-(methylamino)propoxy]anilino]-1,3-thiazol-4-yl]chromen-2-one?

The InChIKey is LOKZKQDRKKAVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3S/c1-24-10-5-11-28-19-9-3-2-8-17(19)25-22-26-18(13-30-22)15-12-14-6-4-7-16(23)20(14)29-21(15)27/h2-4,6-9,12-13,24H,5,10-11H2,1H3,(H,25,26).

What are the key properties of 8-chloro-3-[2-[2-[3-(methylamino)propoxy]anilino]-1,3-thiazol-4-yl]chromen-2-one?

8-chloro-3-[2-[2-[3-(methylamino)propoxy]anilino]-1,3-thiazol-4-yl]chromen-2-one has a molecular weight of 441.94 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-3-[2-[2-[3-(methylamino)propoxy]anilino]-1,3-thiazol-4-yl]chromen-2-one is sourced from PubChem (CID 118688966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).