2-(1-methylimidazol-2-yl)sulfanyl-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)acetamide

C13H9F3N4OS2 — CID 4262516

IUPAC2-(1-methylimidazol-2-yl)sulfanyl-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)acetamide
SMILESCn1ccnc1SCC(=O)Nc1nc2c(F)c(F)c(F)cc2s1
InChIInChI=1S/C13H9F3N4OS2/c1-20-3-2-17-13(20)22-5-8(21)18-12-19-11-7(23-12)4-6(14)9(15)10(11)16/h2-4H,5H2,1H3,(H,18,19,21)
InChIKeyFRFSCOAILFGACV-UHFFFAOYSA-N
MW358.37 g/mol
LogP3.18
Rot. Bonds4

About 2-(1-methylimidazol-2-yl)sulfanyl-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)acetamide

2-(1-methylimidazol-2-yl)sulfanyl-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 4262516) has the molecular formula C13H9F3N4OS2 and a molecular weight of 358.37 g/mol. Its IUPAC name is 2-(1-methylimidazol-2-yl)sulfanyl-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(1-methylimidazol-2-yl)sulfanyl-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)acetamide
PubChem CID4262516
Molecular FormulaC13H9F3N4OS2
Molecular Weight358.37 g/mol
Exact Mass358.02
IUPAC Name2-(1-methylimidazol-2-yl)sulfanyl-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)acetamide
SMILESCn1ccnc1SCC(=O)Nc1nc2c(F)c(F)c(F)cc2s1
InChIInChI=1S/C13H9F3N4OS2/c1-20-3-2-17-13(20)22-5-8(21)18-12-19-11-7(23-12)4-6(14)9(15)10(11)16/h2-4H,5H2,1H3,(H,18,19,21)
InChIKeyFRFSCOAILFGACV-UHFFFAOYSA-N
XLogP3.18
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylimidazol-2-yl)sulfanyl-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(1-methylimidazol-2-yl)sulfanyl-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)acetamide (CID 4262516) is 2-(1-methylimidazol-2-yl)sulfanyl-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-(1-methylimidazol-2-yl)sulfanyl-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(1-methylimidazol-2-yl)sulfanyl-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)acetamide is Cn1ccnc1SCC(=O)Nc1nc2c(F)c(F)c(F)cc2s1.
What is the InChIKey of 2-(1-methylimidazol-2-yl)sulfanyl-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is FRFSCOAILFGACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4OS2/c1-20-3-2-17-13(20)22-5-8(21)18-12-19-11-7(23-12)4-6(14)9(15)10(11)16/h2-4H,5H2,1H3,(H,18,19,21).
What are the key properties of 2-(1-methylimidazol-2-yl)sulfanyl-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)acetamide?
2-(1-methylimidazol-2-yl)sulfanyl-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 358.37 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylimidazol-2-yl)sulfanyl-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 4262516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).