7-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-(4-hydroxyphenyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C25H22N2O4S — CID 66753387

IUPAC7-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-(4-hydroxyphenyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1cccc(C=Cc2nc3sccn3c(=O)c2-c2ccc(O)cc2)c1OCC1CC1
InChIInChI=1S/C25H22N2O4S/c1-30-21-4-2-3-18(23(21)31-15-16-5-6-16)9-12-20-22(17-7-10-19(28)11-8-17)24(29)27-13-14-32-25(27)26-20/h2-4,7-14,16,28H,5-6,15H2,1H3
InChIKeyZJEWFJRVOHRMCH-UHFFFAOYSA-N
MW446.53 g/mol
LogP5.10
Rot. Bonds7

About 7-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-(4-hydroxyphenyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-(4-hydroxyphenyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 66753387) has the molecular formula C25H22N2O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is 7-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-(4-hydroxyphenyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-(4-hydroxyphenyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID66753387
Molecular FormulaC25H22N2O4S
Molecular Weight446.53 g/mol
Exact Mass446.13
IUPAC Name7-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-(4-hydroxyphenyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1cccc(C=Cc2nc3sccn3c(=O)c2-c2ccc(O)cc2)c1OCC1CC1
InChIInChI=1S/C25H22N2O4S/c1-30-21-4-2-3-18(23(21)31-15-16-5-6-16)9-12-20-22(17-7-10-19(28)11-8-17)24(29)27-13-14-32-25(27)26-20/h2-4,7-14,16,28H,5-6,15H2,1H3
InChIKeyZJEWFJRVOHRMCH-UHFFFAOYSA-N
XLogP5.10
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-(4-hydroxyphenyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-(4-hydroxyphenyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 66753387) is 7-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-(4-hydroxyphenyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-(4-hydroxyphenyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-(4-hydroxyphenyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one is COc1cccc(C=Cc2nc3sccn3c(=O)c2-c2ccc(O)cc2)c1OCC1CC1.
What is the InChIKey of 7-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-(4-hydroxyphenyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is ZJEWFJRVOHRMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4S/c1-30-21-4-2-3-18(23(21)31-15-16-5-6-16)9-12-20-22(17-7-10-19(28)11-8-17)24(29)27-13-14-32-25(27)26-20/h2-4,7-14,16,28H,5-6,15H2,1H3.
What are the key properties of 7-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-(4-hydroxyphenyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-(4-hydroxyphenyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 446.53 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-(4-hydroxyphenyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 66753387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).