cyclopropyl-[(2-fluorophenyl)methyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium

C17H17FN3OS+ — CID 8978042

IUPACcyclopropyl-[(2-fluorophenyl)methyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium
SMILESO=c1cc(C[NH+](Cc2ccccc2F)C2CC2)nc2sccn12
InChIInChI=1S/C17H16FN3OS/c18-15-4-2-1-3-12(15)10-20(14-5-6-14)11-13-9-16(22)21-7-8-23-17(21)19-13/h1-4,7-9,14H,5-6,10-11H2/p+1
InChIKeyXBCQLIXBCYFRMQ-UHFFFAOYSA-O
MW330.41 g/mol
LogP1.64
Rot. Bonds5

About cyclopropyl-[(2-fluorophenyl)methyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium

cyclopropyl-[(2-fluorophenyl)methyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium (PubChem CID 8978042) has the molecular formula C17H17FN3OS+ and a molecular weight of 330.41 g/mol. Its IUPAC name is cyclopropyl-[(2-fluorophenyl)methyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium.

Molecular Properties

Compound Namecyclopropyl-[(2-fluorophenyl)methyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium
PubChem CID8978042
Molecular FormulaC17H17FN3OS+
Molecular Weight330.41 g/mol
Exact Mass330.11
IUPAC Namecyclopropyl-[(2-fluorophenyl)methyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium
SMILESO=c1cc(C[NH+](Cc2ccccc2F)C2CC2)nc2sccn12
InChIInChI=1S/C17H16FN3OS/c18-15-4-2-1-3-12(15)10-20(14-5-6-14)11-13-9-16(22)21-7-8-23-17(21)19-13/h1-4,7-9,14H,5-6,10-11H2/p+1
InChIKeyXBCQLIXBCYFRMQ-UHFFFAOYSA-O
XLogP1.64
TPSA38.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-5-benzyl-3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]imidazolidine-2,4-dione
CID 51531205
7-[(2-benzylanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 47013557
7-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 47082242
methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium
CID 9286316
7-[[(2S)-2-[(E)-2-phenylethenyl]pyrrolidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 124729291
7-[[2-(2-phenylethenyl)pyrrolidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 126799901
7-[[cyclohexyl(methyl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 4238274
(4-ethylphenyl)methyl-methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium
CID 8907616
7-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 6464319
7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 18137944
7-[[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 92830397
2-[[1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-4-yl]methyl]isoindole-1,3-dione
CID 47059782

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(2-fluorophenyl)methyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium?
The IUPAC name of cyclopropyl-[(2-fluorophenyl)methyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium (CID 8978042) is cyclopropyl-[(2-fluorophenyl)methyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium.
What is the SMILES notation for cyclopropyl-[(2-fluorophenyl)methyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium?
The canonical SMILES for cyclopropyl-[(2-fluorophenyl)methyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium is O=c1cc(C[NH+](Cc2ccccc2F)C2CC2)nc2sccn12.
What is the InChIKey of cyclopropyl-[(2-fluorophenyl)methyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium?
The InChIKey is XBCQLIXBCYFRMQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H16FN3OS/c18-15-4-2-1-3-12(15)10-20(14-5-6-14)11-13-9-16(22)21-7-8-23-17(21)19-13/h1-4,7-9,14H,5-6,10-11H2/p+1.
What are the key properties of cyclopropyl-[(2-fluorophenyl)methyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium?
cyclopropyl-[(2-fluorophenyl)methyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium has a molecular weight of 330.41 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(2-fluorophenyl)methyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium is sourced from PubChem (CID 8978042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).