N-[4-[[5-formyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-1,3-benzothiazol-2-yl]acetamide

C22H14F3N3O3S — CID 58691412

IUPACN-[4-[[5-formyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)c(C=O)cn3)cccc2s1
InChIInChI=1S/C22H14F3N3O3S/c1-12(30)27-21-28-20-17(3-2-4-18(20)32-21)31-19-9-16(14(11-29)10-26-19)13-5-7-15(8-6-13)22(23,24)25/h2-11H,1H3,(H,27,28,30)
InChIKeyNMHVLHQKSNCINP-UHFFFAOYSA-N
MW457.43 g/mol
LogP5.94
Rot. Bonds5

About N-[4-[[5-formyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-1,3-benzothiazol-2-yl]acetamide

N-[4-[[5-formyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 58691412) has the molecular formula C22H14F3N3O3S and a molecular weight of 457.43 g/mol. Its IUPAC name is N-[4-[[5-formyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[[5-formyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-1,3-benzothiazol-2-yl]acetamide
PubChem CID58691412
Molecular FormulaC22H14F3N3O3S
Molecular Weight457.43 g/mol
Exact Mass457.07
IUPAC NameN-[4-[[5-formyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)c(C=O)cn3)cccc2s1
InChIInChI=1S/C22H14F3N3O3S/c1-12(30)27-21-28-20-17(3-2-4-18(20)32-21)31-19-9-16(14(11-29)10-26-19)13-5-7-15(8-6-13)22(23,24)25/h2-11H,1H3,(H,27,28,30)
InChIKeyNMHVLHQKSNCINP-UHFFFAOYSA-N
XLogP5.94
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.43
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-formyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[4-[[5-formyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-1,3-benzothiazol-2-yl]acetamide (CID 58691412) is N-[4-[[5-formyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[[5-formyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[[5-formyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)c(C=O)cn3)cccc2s1.
What is the InChIKey of N-[4-[[5-formyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is NMHVLHQKSNCINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N3O3S/c1-12(30)27-21-28-20-17(3-2-4-18(20)32-21)31-19-9-16(14(11-29)10-26-19)13-5-7-15(8-6-13)22(23,24)25/h2-11H,1H3,(H,27,28,30).
What are the key properties of N-[4-[[5-formyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-1,3-benzothiazol-2-yl]acetamide?
N-[4-[[5-formyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 457.43 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-formyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 58691412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).