ethyl 4-[2-methylsulfanyl-N-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoate

C21H19F3N2O3S2 — CID 19439225

About ethyl 4-[2-methylsulfanyl-N-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoate

ethyl 4-[2-methylsulfanyl-N-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoate (PubChem CID 19439225) has the molecular formula C21H19F3N2O3S2 and a molecular weight of 468.52 g/mol. Its IUPAC name is ethyl 4-[2-methylsulfanyl-N-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoate.

Molecular Properties

• Compound Name: ethyl 4-[2-methylsulfanyl-N-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoate
• PubChem CID: 19439225
• Molecular Formula: C21H19F3N2O3S2
• Molecular Weight: 468.52 g/mol
• Exact Mass: 468.08
• IUPAC Name: ethyl 4-[2-methylsulfanyl-N-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoate
• SMILES: CCOC(=O)CCC(=O)N(Cc1nc2c(F)c(F)cc(F)c2s1)c1ccccc1SC
• InChI: InChI=1S/C21H19F3N2O3S2/c1-3-29-18(28)9-8-17(27)26(14-6-4-5-7-15(14)30-2)11-16-25-20-19(24)12(22)10-13(23)21(20)31-16/h4-7,10H,3,8-9,11H2,1-2H3
• InChIKey: YWHLTSUFDZDKKG-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 59.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.52
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-methylsulfanyl-N-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoate?

The IUPAC name of ethyl 4-[2-methylsulfanyl-N-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoate (CID 19439225) is ethyl 4-[2-methylsulfanyl-N-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoate.

What is the SMILES notation for ethyl 4-[2-methylsulfanyl-N-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoate?

The canonical SMILES for ethyl 4-[2-methylsulfanyl-N-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoate is CCOC(=O)CCC(=O)N(Cc1nc2c(F)c(F)cc(F)c2s1)c1ccccc1SC.

What is the InChIKey of ethyl 4-[2-methylsulfanyl-N-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoate?

The InChIKey is YWHLTSUFDZDKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O3S2/c1-3-29-18(28)9-8-17(27)26(14-6-4-5-7-15(14)30-2)11-16-25-20-19(24)12(22)10-13(23)21(20)31-16/h4-7,10H,3,8-9,11H2,1-2H3.

What are the key properties of ethyl 4-[2-methylsulfanyl-N-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoate?

ethyl 4-[2-methylsulfanyl-N-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoate has a molecular weight of 468.52 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-methylsulfanyl-N-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoate is sourced from PubChem (CID 19439225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).