7-[2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]-6-[4-(trifluoromethoxy)phenyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C26H23F3N2O4S — CID 66752771

IUPAC7-[2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]-6-[4-(trifluoromethoxy)phenyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1cccc(C=Cc2nc3sccn3c(=O)c2-c2ccc(OC(F)(F)F)cc2)c1OCC(C)C
InChIInChI=1S/C26H23F3N2O4S/c1-16(2)15-34-23-18(5-4-6-21(23)33-3)9-12-20-22(24(32)31-13-14-36-25(31)30-20)17-7-10-19(11-8-17)35-26(27,28)29/h4-14,16H,15H2,1-3H3
InChIKeyQFLUGUAKLQXACD-UHFFFAOYSA-N
MW516.54 g/mol
LogP6.54
Rot. Bonds8

About 7-[2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]-6-[4-(trifluoromethoxy)phenyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]-6-[4-(trifluoromethoxy)phenyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 66752771) has the molecular formula C26H23F3N2O4S and a molecular weight of 516.54 g/mol. Its IUPAC name is 7-[2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]-6-[4-(trifluoromethoxy)phenyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]-6-[4-(trifluoromethoxy)phenyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID66752771
Molecular FormulaC26H23F3N2O4S
Molecular Weight516.54 g/mol
Exact Mass516.13
IUPAC Name7-[2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]-6-[4-(trifluoromethoxy)phenyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1cccc(C=Cc2nc3sccn3c(=O)c2-c2ccc(OC(F)(F)F)cc2)c1OCC(C)C
InChIInChI=1S/C26H23F3N2O4S/c1-16(2)15-34-23-18(5-4-6-21(23)33-3)9-12-20-22(24(32)31-13-14-36-25(31)30-20)17-7-10-19(11-8-17)35-26(27,28)29/h4-14,16H,15H2,1-3H3
InChIKeyQFLUGUAKLQXACD-UHFFFAOYSA-N
XLogP6.54
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.54
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]-6-[4-(trifluoromethoxy)phenyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]-6-[4-(trifluoromethoxy)phenyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 66752771) is 7-[2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]-6-[4-(trifluoromethoxy)phenyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]-6-[4-(trifluoromethoxy)phenyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]-6-[4-(trifluoromethoxy)phenyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is COc1cccc(C=Cc2nc3sccn3c(=O)c2-c2ccc(OC(F)(F)F)cc2)c1OCC(C)C.
What is the InChIKey of 7-[2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]-6-[4-(trifluoromethoxy)phenyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is QFLUGUAKLQXACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O4S/c1-16(2)15-34-23-18(5-4-6-21(23)33-3)9-12-20-22(24(32)31-13-14-36-25(31)30-20)17-7-10-19(11-8-17)35-26(27,28)29/h4-14,16H,15H2,1-3H3.
What are the key properties of 7-[2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]-6-[4-(trifluoromethoxy)phenyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]-6-[4-(trifluoromethoxy)phenyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 516.54 g/mol, XLogP of 6.54, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]-6-[4-(trifluoromethoxy)phenyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 66752771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).