1-(2-amino-1-methylsulfanyl-2-oxoethyl)-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid

C22H16Cl2F3N3O4S — CID 67247270

About 1-(2-amino-1-methylsulfanyl-2-oxoethyl)-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid

1-(2-amino-1-methylsulfanyl-2-oxoethyl)-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid (PubChem CID 67247270) has the molecular formula C22H16Cl2F3N3O4S and a molecular weight of 546.35 g/mol. Its IUPAC name is 1-(2-amino-1-methylsulfanyl-2-oxoethyl)-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid.

Molecular Properties

• Compound Name: 1-(2-amino-1-methylsulfanyl-2-oxoethyl)-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid
• PubChem CID: 67247270
• Molecular Formula: C22H16Cl2F3N3O4S
• Molecular Weight: 546.35 g/mol
• Exact Mass: 545.02
• IUPAC Name: 1-(2-amino-1-methylsulfanyl-2-oxoethyl)-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid
• SMILES: CSC(C(N)=O)c1ccn2c(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)ccc(C(=O)O)c12
• InChI: InChI=1S/C22H16Cl2F3N3O4S/c1-35-18(19(28)31)13-4-5-30-16(3-2-14(17(13)30)20(32)33)15-9-21(34-29-15,22(25,26)27)10-6-11(23)8-12(24)7-10/h2-8,18H,9H2,1H3,(H2,28,31)(H,32,33)
• InChIKey: QAVKDPARZWEWNX-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 106.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.35
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-1-methylsulfanyl-2-oxoethyl)-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid?

The IUPAC name of 1-(2-amino-1-methylsulfanyl-2-oxoethyl)-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid (CID 67247270) is 1-(2-amino-1-methylsulfanyl-2-oxoethyl)-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid.

What is the SMILES notation for 1-(2-amino-1-methylsulfanyl-2-oxoethyl)-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid?

The canonical SMILES for 1-(2-amino-1-methylsulfanyl-2-oxoethyl)-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid is CSC(C(N)=O)c1ccn2c(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)ccc(C(=O)O)c12.

What is the InChIKey of 1-(2-amino-1-methylsulfanyl-2-oxoethyl)-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid?

The InChIKey is QAVKDPARZWEWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2F3N3O4S/c1-35-18(19(28)31)13-4-5-30-16(3-2-14(17(13)30)20(32)33)15-9-21(34-29-15,22(25,26)27)10-6-11(23)8-12(24)7-10/h2-8,18H,9H2,1H3,(H2,28,31)(H,32,33).

What are the key properties of 1-(2-amino-1-methylsulfanyl-2-oxoethyl)-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid?

1-(2-amino-1-methylsulfanyl-2-oxoethyl)-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid has a molecular weight of 546.35 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-amino-1-methylsulfanyl-2-oxoethyl)-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid is sourced from PubChem (CID 67247270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).