5,6-dichloro-N-(2,2,2-trifluoroethylsulfanyl)imidazo[2,1-b][1,3]benzothiazole-2-carboxamide

C12H6Cl2F3N3OS2 — CID 145044074

IUPAC5,6-dichloro-N-(2,2,2-trifluoroethylsulfanyl)imidazo[2,1-b][1,3]benzothiazole-2-carboxamide
SMILESO=C(NSCC(F)(F)F)c1cn2c(n1)sc1c(Cl)c(Cl)ccc12
InChIInChI=1S/C12H6Cl2F3N3OS2/c13-5-1-2-7-9(8(5)14)23-11-18-6(3-20(7)11)10(21)19-22-4-12(15,16)17/h1-3H,4H2,(H,19,21)
InChIKeyYQLMGWVKIRWBEN-UHFFFAOYSA-N
MW400.23 g/mol
LogP4.80
Rot. Bonds3

About 5,6-dichloro-N-(2,2,2-trifluoroethylsulfanyl)imidazo[2,1-b][1,3]benzothiazole-2-carboxamide

5,6-dichloro-N-(2,2,2-trifluoroethylsulfanyl)imidazo[2,1-b][1,3]benzothiazole-2-carboxamide (PubChem CID 145044074) has the molecular formula C12H6Cl2F3N3OS2 and a molecular weight of 400.23 g/mol. Its IUPAC name is 5,6-dichloro-N-(2,2,2-trifluoroethylsulfanyl)imidazo[2,1-b][1,3]benzothiazole-2-carboxamide.

Molecular Properties

Compound Name5,6-dichloro-N-(2,2,2-trifluoroethylsulfanyl)imidazo[2,1-b][1,3]benzothiazole-2-carboxamide
PubChem CID145044074
Molecular FormulaC12H6Cl2F3N3OS2
Molecular Weight400.23 g/mol
Exact Mass398.93
IUPAC Name5,6-dichloro-N-(2,2,2-trifluoroethylsulfanyl)imidazo[2,1-b][1,3]benzothiazole-2-carboxamide
SMILESO=C(NSCC(F)(F)F)c1cn2c(n1)sc1c(Cl)c(Cl)ccc12
InChIInChI=1S/C12H6Cl2F3N3OS2/c13-5-1-2-7-9(8(5)14)23-11-18-6(3-20(7)11)10(21)19-22-4-12(15,16)17/h1-3H,4H2,(H,19,21)
InChIKeyYQLMGWVKIRWBEN-UHFFFAOYSA-N
XLogP4.80
TPSA46.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.23
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-N-(2,2,2-trifluoroethylsulfanyl)imidazo[2,1-b][1,3]benzothiazole-2-carboxamide?
The IUPAC name of 5,6-dichloro-N-(2,2,2-trifluoroethylsulfanyl)imidazo[2,1-b][1,3]benzothiazole-2-carboxamide (CID 145044074) is 5,6-dichloro-N-(2,2,2-trifluoroethylsulfanyl)imidazo[2,1-b][1,3]benzothiazole-2-carboxamide.
What is the SMILES notation for 5,6-dichloro-N-(2,2,2-trifluoroethylsulfanyl)imidazo[2,1-b][1,3]benzothiazole-2-carboxamide?
The canonical SMILES for 5,6-dichloro-N-(2,2,2-trifluoroethylsulfanyl)imidazo[2,1-b][1,3]benzothiazole-2-carboxamide is O=C(NSCC(F)(F)F)c1cn2c(n1)sc1c(Cl)c(Cl)ccc12.
What is the InChIKey of 5,6-dichloro-N-(2,2,2-trifluoroethylsulfanyl)imidazo[2,1-b][1,3]benzothiazole-2-carboxamide?
The InChIKey is YQLMGWVKIRWBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2F3N3OS2/c13-5-1-2-7-9(8(5)14)23-11-18-6(3-20(7)11)10(21)19-22-4-12(15,16)17/h1-3H,4H2,(H,19,21).
What are the key properties of 5,6-dichloro-N-(2,2,2-trifluoroethylsulfanyl)imidazo[2,1-b][1,3]benzothiazole-2-carboxamide?
5,6-dichloro-N-(2,2,2-trifluoroethylsulfanyl)imidazo[2,1-b][1,3]benzothiazole-2-carboxamide has a molecular weight of 400.23 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-N-(2,2,2-trifluoroethylsulfanyl)imidazo[2,1-b][1,3]benzothiazole-2-carboxamide is sourced from PubChem (CID 145044074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).