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

C16H11FN2O3S — CID 3578810

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(4-fluorophenyl)prop-2-enoate
SMILESO=C(C=Cc1ccc(F)cc1)OCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C16H11FN2O3S/c17-12-4-1-11(2-5-12)3-6-15(21)22-10-13-9-14(20)19-7-8-23-16(19)18-13/h1-9H,10H2
InChIKeyHWADIOKKXAULPT-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.65
Rot. Bonds4

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

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(4-fluorophenyl)prop-2-enoate (PubChem CID 3578810) 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-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(4-fluorophenyl)prop-2-enoate
PubChem CID3578810
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-(4-fluorophenyl)prop-2-enoate
SMILESO=C(C=Cc1ccc(F)cc1)OCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C16H11FN2O3S/c17-12-4-1-11(2-5-12)3-6-15(21)22-10-13-9-14(20)19-7-8-23-16(19)18-13/h1-9H,10H2
InChIKeyHWADIOKKXAULPT-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'}

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Related Compounds

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(4-methoxyphenyl)prop-2-enoate
CID 3929183
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(3-nitrophenyl)prop-2-enoate
CID 3524326
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(2-chlorophenyl)prop-2-enoate
CID 6251421
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-fluorophenoxy)acetate
CID 7791374
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7631083
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721476
7-[[4-(4-fluorobenzoyl)phenoxy]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2440425
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate
CID 55380088
7-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 6464319
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate
CID 51514522
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (Z)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 92967343
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 4260891

Frequently Asked Questions

What is the IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(4-fluorophenyl)prop-2-enoate (CID 3578810) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(4-fluorophenyl)prop-2-enoate is O=C(C=Cc1ccc(F)cc1)OCc1cc(=O)n2ccsc2n1.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is HWADIOKKXAULPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2O3S/c17-12-4-1-11(2-5-12)3-6-15(21)22-10-13-9-14(20)19-7-8-23-16(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-(4-fluorophenyl)prop-2-enoate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(4-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-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 3578810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).