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

C17H9F3N4O2S — CID 21256387

IUPAC5-[7-oxo-5-(trifluoromethyl)imidazo[1,2-a]pyrimidin-8-yl]-3-prop-2-ynyl-1,3-benzothiazol-2-one
SMILESC#CCn1c(=O)sc2ccc(-n3c(=O)cc(C(F)(F)F)n4ccnc34)cc21
InChIInChI=1S/C17H9F3N4O2S/c1-2-6-22-11-8-10(3-4-12(11)27-16(22)26)24-14(25)9-13(17(18,19)20)23-7-5-21-15(23)24/h1,3-5,7-9H,6H2
InChIKeyFMVFFLIUVKYPIO-UHFFFAOYSA-N
MW390.35 g/mol
LogP2.51
Rot. Bonds2

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

5-[7-oxo-5-(trifluoromethyl)imidazo[1,2-a]pyrimidin-8-yl]-3-prop-2-ynyl-1,3-benzothiazol-2-one (PubChem CID 21256387) has the molecular formula C17H9F3N4O2S and a molecular weight of 390.35 g/mol. Its IUPAC name is 5-[7-oxo-5-(trifluoromethyl)imidazo[1,2-a]pyrimidin-8-yl]-3-prop-2-ynyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name5-[7-oxo-5-(trifluoromethyl)imidazo[1,2-a]pyrimidin-8-yl]-3-prop-2-ynyl-1,3-benzothiazol-2-one
PubChem CID21256387
Molecular FormulaC17H9F3N4O2S
Molecular Weight390.35 g/mol
Exact Mass390.04
IUPAC Name5-[7-oxo-5-(trifluoromethyl)imidazo[1,2-a]pyrimidin-8-yl]-3-prop-2-ynyl-1,3-benzothiazol-2-one
SMILESC#CCn1c(=O)sc2ccc(-n3c(=O)cc(C(F)(F)F)n4ccnc34)cc21
InChIInChI=1S/C17H9F3N4O2S/c1-2-6-22-11-8-10(3-4-12(11)27-16(22)26)24-14(25)9-13(17(18,19)20)23-7-5-21-15(23)24/h1,3-5,7-9H,6H2
InChIKeyFMVFFLIUVKYPIO-UHFFFAOYSA-N
XLogP2.51
TPSA61.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.35
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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 5-[7-oxo-5-(trifluoromethyl)imidazo[1,2-a]pyrimidin-8-yl]-3-prop-2-ynyl-1,3-benzothiazol-2-one (CID 21256387) is 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 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 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)sc2ccc(-n3c(=O)cc(C(F)(F)F)n4ccnc34)cc21.
What is the InChIKey of 5-[7-oxo-5-(trifluoromethyl)imidazo[1,2-a]pyrimidin-8-yl]-3-prop-2-ynyl-1,3-benzothiazol-2-one?
The InChIKey is FMVFFLIUVKYPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F3N4O2S/c1-2-6-22-11-8-10(3-4-12(11)27-16(22)26)24-14(25)9-13(17(18,19)20)23-7-5-21-15(23)24/h1,3-5,7-9H,6H2.
What are the key properties of 5-[7-oxo-5-(trifluoromethyl)imidazo[1,2-a]pyrimidin-8-yl]-3-prop-2-ynyl-1,3-benzothiazol-2-one?
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 390.35 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 21256387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).