(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate

C17H13FN2O3S — CID 7767383

IUPAC(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCc1csc2nc(COC(=O)/C=C/c3ccc(F)cc3)cc(=O)n12
InChIInChI=1S/C17H13FN2O3S/c1-11-10-24-17-19-14(8-15(21)20(11)17)9-23-16(22)7-4-12-2-5-13(18)6-3-12/h2-8,10H,9H2,1H3/b7-4+
InChIKeyVTGQXLQYAIPVLI-QPJJXVBHSA-N
MW344.37 g/mol
LogP2.96
Rot. Bonds4

About (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate

(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 7767383) has the molecular formula C17H13FN2O3S and a molecular weight of 344.37 g/mol. Its IUPAC name is (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate
PubChem CID7767383
Molecular FormulaC17H13FN2O3S
Molecular Weight344.37 g/mol
Exact Mass344.06
IUPAC Name(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCc1csc2nc(COC(=O)/C=C/c3ccc(F)cc3)cc(=O)n12
InChIInChI=1S/C17H13FN2O3S/c1-11-10-24-17-19-14(8-15(21)20(11)17)9-23-16(22)7-4-12-2-5-13(18)6-3-12/h2-8,10H,9H2,1H3/b7-4+
InChIKeyVTGQXLQYAIPVLI-QPJJXVBHSA-N
XLogP2.96
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate (CID 7767383) is (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate is Cc1csc2nc(COC(=O)/C=C/c3ccc(F)cc3)cc(=O)n12.
What is the InChIKey of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is VTGQXLQYAIPVLI-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H13FN2O3S/c1-11-10-24-17-19-14(8-15(21)20(11)17)9-23-16(22)7-4-12-2-5-13(18)6-3-12/h2-8,10H,9H2,1H3/b7-4+.
What are the key properties of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate?
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 344.37 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 7767383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).