2-[3-(aminomethylideneamino)-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]phenyl]acetic acid

C21H18F3N3O3S — CID 143069319

About 2-[3-(aminomethylideneamino)-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]phenyl]acetic acid

2-[3-(aminomethylideneamino)-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]phenyl]acetic acid (PubChem CID 143069319) has the molecular formula C21H18F3N3O3S and a molecular weight of 449.45 g/mol. Its IUPAC name is 2-[3-(aminomethylideneamino)-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-(aminomethylideneamino)-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]phenyl]acetic acid
• PubChem CID: 143069319
• Molecular Formula: C21H18F3N3O3S
• Molecular Weight: 449.45 g/mol
• Exact Mass: 449.10
• IUPAC Name: 2-[3-(aminomethylideneamino)-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]phenyl]acetic acid
• SMILES: Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1CSc1cc(CC(=O)O)cc(/N=C/N)c1
• InChI: InChI=1S/C21H18F3N3O3S/c1-12-18(30-20(27-12)14-2-4-15(5-3-14)21(22,23)24)10-31-17-7-13(8-19(28)29)6-16(9-17)26-11-25/h2-7,9,11H,8,10H2,1H3,(H2,25,26)(H,28,29)
• InChIKey: CBZACRFDWNMUSH-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 101.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.45
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethylideneamino)-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]phenyl]acetic acid?

The IUPAC name of 2-[3-(aminomethylideneamino)-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]phenyl]acetic acid (CID 143069319) is 2-[3-(aminomethylideneamino)-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]phenyl]acetic acid.

What is the SMILES notation for 2-[3-(aminomethylideneamino)-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]phenyl]acetic acid?

The canonical SMILES for 2-[3-(aminomethylideneamino)-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]phenyl]acetic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1CSc1cc(CC(=O)O)cc(/N=C/N)c1.

What is the InChIKey of 2-[3-(aminomethylideneamino)-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]phenyl]acetic acid?

The InChIKey is CBZACRFDWNMUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3S/c1-12-18(30-20(27-12)14-2-4-15(5-3-14)21(22,23)24)10-31-17-7-13(8-19(28)29)6-16(9-17)26-11-25/h2-7,9,11H,8,10H2,1H3,(H2,25,26)(H,28,29).

What are the key properties of 2-[3-(aminomethylideneamino)-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]phenyl]acetic acid?

2-[3-(aminomethylideneamino)-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]phenyl]acetic acid has a molecular weight of 449.45 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(aminomethylideneamino)-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]phenyl]acetic acid is sourced from PubChem (CID 143069319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).