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

C26H21F3N2O4S — CID 66752968

IUPAC7-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]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)c1OCC1CC1
InChIInChI=1S/C26H21F3N2O4S/c1-33-21-4-2-3-18(23(21)34-15-16-5-6-16)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/h2-4,7-14,16H,5-6,15H2,1H3
InChIKeyAQYDUQPBWUAJJS-UHFFFAOYSA-N
MW514.53 g/mol
LogP6.29
Rot. Bonds8

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

7-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-[4-(trifluoromethoxy)phenyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 66752968) has the molecular formula C26H21F3N2O4S and a molecular weight of 514.53 g/mol. Its IUPAC name is 7-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-[4-(trifluoromethoxy)phenyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-[4-(trifluoromethoxy)phenyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID66752968
Molecular FormulaC26H21F3N2O4S
Molecular Weight514.53 g/mol
Exact Mass514.12
IUPAC Name7-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]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)c1OCC1CC1
InChIInChI=1S/C26H21F3N2O4S/c1-33-21-4-2-3-18(23(21)34-15-16-5-6-16)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/h2-4,7-14,16H,5-6,15H2,1H3
InChIKeyAQYDUQPBWUAJJS-UHFFFAOYSA-N
XLogP6.29
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.53
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

TRPV antagonist 1
CID 44247573
2-[(E)-2-(2-butoxy-3-methoxyphenyl)ethenyl]-3-[4-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-4-one
CID 44217173
2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one
CID 44217342
2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-3-[4-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-4-one
CID 44217343
2-[(E)-2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-[4-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-4-one
CID 44217507
7-[(E)-2-(2-Cyclopropylmethoxy-3-methoxyphenyl)-1-ethenyl]-6-[3-(trifluoro methyl)phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 44467013
4-[7-[(E)-2-[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]benzonitrile
CID 44467085
7-[(E)-2-[2-(cyclopropylmethoxy)phenyl]ethenyl]-6-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 44467157
7-[(E)-2-(3-Methoxy-2-propoxyphenyl)-1-ethenyl]-6-[4-(trifluoromethyl)phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 44467158
7-[(E)-2-(2-Butoxy-3-methoxyphenyl)-1-ethenyl]-6-[4-(trifluoromethyl)phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 44467159
7-[(E)-2-(2-Isobutoxy-3-methoxyphenyl)-1-ethenyl]-6-[4-(trifluoromethyl)phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 44467160
7-[(E)-2-(2-Isopentyloxy-3-methoxyphenyl)-1-ethenyl]-6-[4-(trifluoromethyl)phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 44467161

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-[4-(trifluoromethoxy)phenyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-[4-(trifluoromethoxy)phenyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 66752968) is 7-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-[4-(trifluoromethoxy)phenyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-[4-(trifluoromethoxy)phenyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]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)c1OCC1CC1.
What is the InChIKey of 7-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-[4-(trifluoromethoxy)phenyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is AQYDUQPBWUAJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O4S/c1-33-21-4-2-3-18(23(21)34-15-16-5-6-16)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/h2-4,7-14,16H,5-6,15H2,1H3.
What are the key properties of 7-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-[4-(trifluoromethoxy)phenyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-[4-(trifluoromethoxy)phenyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 514.53 g/mol, XLogP of 6.29, 8 rotatable bonds, 0 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-(trifluoromethoxy)phenyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 66752968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).