(3-fluoro-4-methoxyphenyl)methyl-methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium

C16H17FN3O2S+ — CID 9432090

IUPAC(3-fluoro-4-methoxyphenyl)methyl-methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium
SMILESCOc1ccc(C[NH+](C)Cc2cc(=O)n3ccsc3n2)cc1F
InChIInChI=1S/C16H16FN3O2S/c1-19(9-11-3-4-14(22-2)13(17)7-11)10-12-8-15(21)20-5-6-23-16(20)18-12/h3-8H,9-10H2,1-2H3/p+1
InChIKeyBANPPTNIZWRTEM-UHFFFAOYSA-O
MW334.40 g/mol
LogP1.12
Rot. Bonds5

About (3-fluoro-4-methoxyphenyl)methyl-methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium

(3-fluoro-4-methoxyphenyl)methyl-methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium (PubChem CID 9432090) has the molecular formula C16H17FN3O2S+ and a molecular weight of 334.40 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)methyl-methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)methyl-methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium
PubChem CID9432090
Molecular FormulaC16H17FN3O2S+
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name(3-fluoro-4-methoxyphenyl)methyl-methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium
SMILESCOc1ccc(C[NH+](C)Cc2cc(=O)n3ccsc3n2)cc1F
InChIInChI=1S/C16H16FN3O2S/c1-19(9-11-3-4-14(22-2)13(17)7-11)10-12-8-15(21)20-5-6-23-16(20)18-12/h3-8H,9-10H2,1-2H3/p+1
InChIKeyBANPPTNIZWRTEM-UHFFFAOYSA-O
XLogP1.12
TPSA48.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)methyl-methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium?
The IUPAC name of (3-fluoro-4-methoxyphenyl)methyl-methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium (CID 9432090) is (3-fluoro-4-methoxyphenyl)methyl-methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)methyl-methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)methyl-methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium is COc1ccc(C[NH+](C)Cc2cc(=O)n3ccsc3n2)cc1F.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)methyl-methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium?
The InChIKey is BANPPTNIZWRTEM-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H16FN3O2S/c1-19(9-11-3-4-14(22-2)13(17)7-11)10-12-8-15(21)20-5-6-23-16(20)18-12/h3-8H,9-10H2,1-2H3/p+1.
What are the key properties of (3-fluoro-4-methoxyphenyl)methyl-methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium?
(3-fluoro-4-methoxyphenyl)methyl-methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium has a molecular weight of 334.40 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methoxyphenyl)methyl-methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium is sourced from PubChem (CID 9432090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).