6-fluoro-5-[7-oxo-5-(trifluoromethyl)imidazo[1,2-a]pyrimidin-8-yl]-3-prop-2-ynyl-1,3-benzothiazol-2-one

C17H8F4N4O2S — CID 21256372

IUPAC6-fluoro-5-[7-oxo-5-(trifluoromethyl)imidazo[1,2-a]pyrimidin-8-yl]-3-prop-2-ynyl-1,3-benzothiazol-2-one
SMILESC#CCn1c(=O)sc2cc(F)c(-n3c(=O)cc(C(F)(F)F)n4ccnc34)cc21
InChIInChI=1S/C17H8F4N4O2S/c1-2-4-23-11-7-10(9(18)6-12(11)28-16(23)27)25-14(26)8-13(17(19,20)21)24-5-3-22-15(24)25/h1,3,5-8H,4H2
InChIKeyODHUFNVUDSHLTN-UHFFFAOYSA-N
MW408.34 g/mol
LogP2.65
Rot. Bonds2

About 6-fluoro-5-[7-oxo-5-(trifluoromethyl)imidazo[1,2-a]pyrimidin-8-yl]-3-prop-2-ynyl-1,3-benzothiazol-2-one

6-fluoro-5-[7-oxo-5-(trifluoromethyl)imidazo[1,2-a]pyrimidin-8-yl]-3-prop-2-ynyl-1,3-benzothiazol-2-one (PubChem CID 21256372) has the molecular formula C17H8F4N4O2S and a molecular weight of 408.34 g/mol. Its IUPAC name is 6-fluoro-5-[7-oxo-5-(trifluoromethyl)imidazo[1,2-a]pyrimidin-8-yl]-3-prop-2-ynyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-fluoro-5-[7-oxo-5-(trifluoromethyl)imidazo[1,2-a]pyrimidin-8-yl]-3-prop-2-ynyl-1,3-benzothiazol-2-one
PubChem CID21256372
Molecular FormulaC17H8F4N4O2S
Molecular Weight408.34 g/mol
Exact Mass408.03
IUPAC Name6-fluoro-5-[7-oxo-5-(trifluoromethyl)imidazo[1,2-a]pyrimidin-8-yl]-3-prop-2-ynyl-1,3-benzothiazol-2-one
SMILESC#CCn1c(=O)sc2cc(F)c(-n3c(=O)cc(C(F)(F)F)n4ccnc34)cc21
InChIInChI=1S/C17H8F4N4O2S/c1-2-4-23-11-7-10(9(18)6-12(11)28-16(23)27)25-14(26)8-13(17(19,20)21)24-5-3-22-15(24)25/h1,3,5-8H,4H2
InChIKeyODHUFNVUDSHLTN-UHFFFAOYSA-N
XLogP2.65
TPSA61.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.34
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-fluoro-5-[7-oxo-5-(trifluoromethyl)imidazo[1,2-a]pyrimidin-8-yl]-3-prop-2-ynyl-1,3-benzothiazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-[7-oxo-5-(trifluoromethyl)imidazo[1,2-a]pyrimidin-8-yl]-3-prop-2-ynyl-1,3-benzothiazol-2-one?
The IUPAC name of 6-fluoro-5-[7-oxo-5-(trifluoromethyl)imidazo[1,2-a]pyrimidin-8-yl]-3-prop-2-ynyl-1,3-benzothiazol-2-one (CID 21256372) is 6-fluoro-5-[7-oxo-5-(trifluoromethyl)imidazo[1,2-a]pyrimidin-8-yl]-3-prop-2-ynyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-fluoro-5-[7-oxo-5-(trifluoromethyl)imidazo[1,2-a]pyrimidin-8-yl]-3-prop-2-ynyl-1,3-benzothiazol-2-one?
The canonical SMILES for 6-fluoro-5-[7-oxo-5-(trifluoromethyl)imidazo[1,2-a]pyrimidin-8-yl]-3-prop-2-ynyl-1,3-benzothiazol-2-one is C#CCn1c(=O)sc2cc(F)c(-n3c(=O)cc(C(F)(F)F)n4ccnc34)cc21.
What is the InChIKey of 6-fluoro-5-[7-oxo-5-(trifluoromethyl)imidazo[1,2-a]pyrimidin-8-yl]-3-prop-2-ynyl-1,3-benzothiazol-2-one?
The InChIKey is ODHUFNVUDSHLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8F4N4O2S/c1-2-4-23-11-7-10(9(18)6-12(11)28-16(23)27)25-14(26)8-13(17(19,20)21)24-5-3-22-15(24)25/h1,3,5-8H,4H2.
What are the key properties of 6-fluoro-5-[7-oxo-5-(trifluoromethyl)imidazo[1,2-a]pyrimidin-8-yl]-3-prop-2-ynyl-1,3-benzothiazol-2-one?
6-fluoro-5-[7-oxo-5-(trifluoromethyl)imidazo[1,2-a]pyrimidin-8-yl]-3-prop-2-ynyl-1,3-benzothiazol-2-one has a molecular weight of 408.34 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-[7-oxo-5-(trifluoromethyl)imidazo[1,2-a]pyrimidin-8-yl]-3-prop-2-ynyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 21256372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).