9-acetyl-2-chloro-3-(3-methoxypropoxy)-6-(1,3-thiazol-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-10-one

C21H19ClN2O5S — CID 160693075

About 9-acetyl-2-chloro-3-(3-methoxypropoxy)-6-(1,3-thiazol-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-10-one

9-acetyl-2-chloro-3-(3-methoxypropoxy)-6-(1,3-thiazol-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-10-one (PubChem CID 160693075) has the molecular formula C21H19ClN2O5S and a molecular weight of 446.91 g/mol. Its IUPAC name is 9-acetyl-2-chloro-3-(3-methoxypropoxy)-6-(1,3-thiazol-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-10-one.

Molecular Properties

• Compound Name: 9-acetyl-2-chloro-3-(3-methoxypropoxy)-6-(1,3-thiazol-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-10-one
• PubChem CID: 160693075
• Molecular Formula: C21H19ClN2O5S
• Molecular Weight: 446.91 g/mol
• Exact Mass: 446.07
• IUPAC Name: 9-acetyl-2-chloro-3-(3-methoxypropoxy)-6-(1,3-thiazol-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-10-one
• SMILES: COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(C)=O)cn1C(c1nccs1)O2
• InChI: InChI=1S/C21H19ClN2O5S/c1-12(25)14-11-24-16(9-17(14)26)13-8-15(22)19(28-6-3-5-27-2)10-18(13)29-21(24)20-23-4-7-30-20/h4,7-11,21H,3,5-6H2,1-2H3
• InChIKey: FRUPLVKDIHROCV-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 79.65 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.91
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-acetyl-2-chloro-3-(3-methoxypropoxy)-6-(1,3-thiazol-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-10-one?

The IUPAC name of 9-acetyl-2-chloro-3-(3-methoxypropoxy)-6-(1,3-thiazol-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-10-one (CID 160693075) is 9-acetyl-2-chloro-3-(3-methoxypropoxy)-6-(1,3-thiazol-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-10-one.

What is the SMILES notation for 9-acetyl-2-chloro-3-(3-methoxypropoxy)-6-(1,3-thiazol-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-10-one?

The canonical SMILES for 9-acetyl-2-chloro-3-(3-methoxypropoxy)-6-(1,3-thiazol-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-10-one is COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(C)=O)cn1C(c1nccs1)O2.

What is the InChIKey of 9-acetyl-2-chloro-3-(3-methoxypropoxy)-6-(1,3-thiazol-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-10-one?

The InChIKey is FRUPLVKDIHROCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O5S/c1-12(25)14-11-24-16(9-17(14)26)13-8-15(22)19(28-6-3-5-27-2)10-18(13)29-21(24)20-23-4-7-30-20/h4,7-11,21H,3,5-6H2,1-2H3.

What are the key properties of 9-acetyl-2-chloro-3-(3-methoxypropoxy)-6-(1,3-thiazol-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-10-one?

9-acetyl-2-chloro-3-(3-methoxypropoxy)-6-(1,3-thiazol-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-10-one has a molecular weight of 446.91 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-acetyl-2-chloro-3-(3-methoxypropoxy)-6-(1,3-thiazol-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-10-one is sourced from PubChem (CID 160693075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).