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

C16H11FN2O3S — CID 3384371

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(3-fluorophenyl)prop-2-enoate
SMILESO=C(C=Cc1cccc(F)c1)OCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C16H11FN2O3S/c17-12-3-1-2-11(8-12)4-5-15(21)22-10-13-9-14(20)19-6-7-23-16(19)18-13/h1-9H,10H2
InChIKeyNCMKHKNIPUFDEM-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.65
Rot. Bonds4

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

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(3-fluorophenyl)prop-2-enoate (PubChem CID 3384371) has the molecular formula C16H11FN2O3S and a molecular weight of 330.34 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(3-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(3-fluorophenyl)prop-2-enoate
PubChem CID3384371
Molecular FormulaC16H11FN2O3S
Molecular Weight330.34 g/mol
Exact Mass330.05
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(3-fluorophenyl)prop-2-enoate
SMILESO=C(C=Cc1cccc(F)c1)OCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C16H11FN2O3S/c17-12-3-1-2-11(8-12)4-5-15(21)22-10-13-9-14(20)19-6-7-23-16(19)18-13/h1-9H,10H2
InChIKeyNCMKHKNIPUFDEM-UHFFFAOYSA-N
XLogP2.65
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(3-fluorophenyl)prop-2-enoate 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 (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(3-fluorophenyl)prop-2-enoate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(3-fluorophenyl)prop-2-enoate (CID 3384371) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(3-fluorophenyl)prop-2-enoate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(3-fluorophenyl)prop-2-enoate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(3-fluorophenyl)prop-2-enoate is O=C(C=Cc1cccc(F)c1)OCc1cc(=O)n2ccsc2n1.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(3-fluorophenyl)prop-2-enoate?
The InChIKey is NCMKHKNIPUFDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2O3S/c17-12-3-1-2-11(8-12)4-5-15(21)22-10-13-9-14(20)19-6-7-23-16(19)18-13/h1-9H,10H2.
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(3-fluorophenyl)prop-2-enoate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(3-fluorophenyl)prop-2-enoate has a molecular weight of 330.34 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(3-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 3384371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).