N-(5-chloro-1,3-benzothiazol-4-yl)-2,2,2-trifluoroacetamide

C9H4ClF3N2OS — CID 64590737

IUPACN-(5-chloro-1,3-benzothiazol-4-yl)-2,2,2-trifluoroacetamide
SMILESO=C(Nc1c(Cl)ccc2scnc12)C(F)(F)F
InChIInChI=1S/C9H4ClF3N2OS/c10-4-1-2-5-7(14-3-17-5)6(4)15-8(16)9(11,12)13/h1-3H,(H,15,16)
InChIKeyLEUNTAVAMQNYTE-UHFFFAOYSA-N
MW280.66 g/mol
LogP3.45
Rot. Bonds1

About N-(5-chloro-1,3-benzothiazol-4-yl)-2,2,2-trifluoroacetamide

N-(5-chloro-1,3-benzothiazol-4-yl)-2,2,2-trifluoroacetamide (PubChem CID 64590737) has the molecular formula C9H4ClF3N2OS and a molecular weight of 280.66 g/mol. Its IUPAC name is N-(5-chloro-1,3-benzothiazol-4-yl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(5-chloro-1,3-benzothiazol-4-yl)-2,2,2-trifluoroacetamide
PubChem CID64590737
Molecular FormulaC9H4ClF3N2OS
Molecular Weight280.66 g/mol
Exact Mass279.97
IUPAC NameN-(5-chloro-1,3-benzothiazol-4-yl)-2,2,2-trifluoroacetamide
SMILESO=C(Nc1c(Cl)ccc2scnc12)C(F)(F)F
InChIInChI=1S/C9H4ClF3N2OS/c10-4-1-2-5-7(14-3-17-5)6(4)15-8(16)9(11,12)13/h1-3H,(H,15,16)
InChIKeyLEUNTAVAMQNYTE-UHFFFAOYSA-N
XLogP3.45
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.66
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-1,3-benzothiazol-4-yl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(5-chloro-1,3-benzothiazol-4-yl)-2,2,2-trifluoroacetamide (CID 64590737) is N-(5-chloro-1,3-benzothiazol-4-yl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(5-chloro-1,3-benzothiazol-4-yl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(5-chloro-1,3-benzothiazol-4-yl)-2,2,2-trifluoroacetamide is O=C(Nc1c(Cl)ccc2scnc12)C(F)(F)F.
What is the InChIKey of N-(5-chloro-1,3-benzothiazol-4-yl)-2,2,2-trifluoroacetamide?
The InChIKey is LEUNTAVAMQNYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClF3N2OS/c10-4-1-2-5-7(14-3-17-5)6(4)15-8(16)9(11,12)13/h1-3H,(H,15,16).
What are the key properties of N-(5-chloro-1,3-benzothiazol-4-yl)-2,2,2-trifluoroacetamide?
N-(5-chloro-1,3-benzothiazol-4-yl)-2,2,2-trifluoroacetamide has a molecular weight of 280.66 g/mol, XLogP of 3.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-1,3-benzothiazol-4-yl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 64590737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).