N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide

C24H18F3N3O2S — CID 58470042

IUPACN-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
SMILESO=C(Cc1nc2ccc(-c3ccccc3)cc2s1)NCC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H18F3N3O2S/c25-24(26,27)17-7-9-18(10-8-17)29-22(32)14-28-21(31)13-23-30-19-11-6-16(12-20(19)33-23)15-4-2-1-3-5-15/h1-12H,13-14H2,(H,28,31)(H,29,32)
InChIKeyPWQZDLYDTJLQPC-UHFFFAOYSA-N
MW469.49 g/mol
LogP5.28
Rot. Bonds6

About N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide

N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 58470042) has the molecular formula C24H18F3N3O2S and a molecular weight of 469.49 g/mol. Its IUPAC name is N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
PubChem CID58470042
Molecular FormulaC24H18F3N3O2S
Molecular Weight469.49 g/mol
Exact Mass469.11
IUPAC NameN-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
SMILESO=C(Cc1nc2ccc(-c3ccccc3)cc2s1)NCC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H18F3N3O2S/c25-24(26,27)17-7-9-18(10-8-17)29-22(32)14-28-21(31)13-23-30-19-11-6-16(12-20(19)33-23)15-4-2-1-3-5-15/h1-12H,13-14H2,(H,28,31)(H,29,32)
InChIKeyPWQZDLYDTJLQPC-UHFFFAOYSA-N
XLogP5.28
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.49
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide (CID 58470042) is N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide is O=C(Cc1nc2ccc(-c3ccccc3)cc2s1)NCC(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is PWQZDLYDTJLQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O2S/c25-24(26,27)17-7-9-18(10-8-17)29-22(32)14-28-21(31)13-23-30-19-11-6-16(12-20(19)33-23)15-4-2-1-3-5-15/h1-12H,13-14H2,(H,28,31)(H,29,32).
What are the key properties of N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide?
N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 469.49 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 58470042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).