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

C18H16N2O4S — CID 7850537

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccccc1/C=C/C(=O)OCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C18H16N2O4S/c1-2-23-15-6-4-3-5-13(15)7-8-17(22)24-12-14-11-16(21)20-9-10-25-18(20)19-14/h3-11H,2,12H2,1H3/b8-7+
InChIKeySZWHUZXCQSLNDL-BQYQJAHWSA-N
MW356.40 g/mol
LogP2.91
Rot. Bonds6

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

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate (PubChem CID 7850537) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate
PubChem CID7850537
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccccc1/C=C/C(=O)OCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C18H16N2O4S/c1-2-23-15-6-4-3-5-13(15)7-8-17(22)24-12-14-11-16(21)20-9-10-25-18(20)19-14/h3-11H,2,12H2,1H3/b8-7+
InChIKeySZWHUZXCQSLNDL-BQYQJAHWSA-N
XLogP2.91
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate (CID 7850537) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate is CCOc1ccccc1/C=C/C(=O)OCc1cc(=O)n2ccsc2n1.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate?
The InChIKey is SZWHUZXCQSLNDL-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-2-23-15-6-4-3-5-13(15)7-8-17(22)24-12-14-11-16(21)20-9-10-25-18(20)19-14/h3-11H,2,12H2,1H3/b8-7+.
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate has a molecular weight of 356.40 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7850537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).