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

C16H11ClN2O3S — CID 6251421

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(2-chlorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccccc1Cl)OCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C16H11ClN2O3S/c17-13-4-2-1-3-11(13)5-6-15(21)22-10-12-9-14(20)19-7-8-23-16(19)18-12/h1-9H,10H2/b6-5+
InChIKeyVEBPBEDZXCYXED-AATRIKPKSA-N
MW346.80 g/mol
LogP3.17
Rot. Bonds4

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

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(2-chlorophenyl)prop-2-enoate (PubChem CID 6251421) has the molecular formula C16H11ClN2O3S and a molecular weight of 346.80 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(2-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(2-chlorophenyl)prop-2-enoate
PubChem CID6251421
Molecular FormulaC16H11ClN2O3S
Molecular Weight346.80 g/mol
Exact Mass346.02
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(2-chlorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccccc1Cl)OCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C16H11ClN2O3S/c17-13-4-2-1-3-11(13)5-6-15(21)22-10-12-9-14(20)19-7-8-23-16(19)18-12/h1-9H,10H2/b6-5+
InChIKeyVEBPBEDZXCYXED-AATRIKPKSA-N
XLogP3.17
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.80
LogP ≤ 53.17
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 (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721476
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(4-fluorophenyl)prop-2-enoate
CID 3578810
(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
(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 (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 (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 51580748
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl quinoline-2-carboxylate
CID 2653730
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-chloropyridine-3-carboxylate
CID 2653786
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-bromobenzoate
CID 2653790
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-iodobenzoate
CID 3585239
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(4-chlorophenyl)-4-oxobutanoate
CID 4009223

Frequently Asked Questions

What is the IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(2-chlorophenyl)prop-2-enoate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(2-chlorophenyl)prop-2-enoate (CID 6251421) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(2-chlorophenyl)prop-2-enoate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(2-chlorophenyl)prop-2-enoate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(2-chlorophenyl)prop-2-enoate is O=C(/C=C/c1ccccc1Cl)OCc1cc(=O)n2ccsc2n1.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(2-chlorophenyl)prop-2-enoate?
The InChIKey is VEBPBEDZXCYXED-AATRIKPKSA-N. The full InChI is InChI=1S/C16H11ClN2O3S/c17-13-4-2-1-3-11(13)5-6-15(21)22-10-12-9-14(20)19-7-8-23-16(19)18-12/h1-9H,10H2/b6-5+.
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(2-chlorophenyl)prop-2-enoate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(2-chlorophenyl)prop-2-enoate has a molecular weight of 346.80 g/mol, XLogP of 3.17, 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 (E)-3-(2-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 6251421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).