2-methyl-5-(3,4,5-trimethoxyphenyl)-7-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine

C27H30N2O6S — CID 162643613

IUPAC2-methyl-5-(3,4,5-trimethoxyphenyl)-7-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine
SMILESCOc1cc(/C=C/C2=CC(c3cc(OC)c(OC)c(OC)c3)N3C=C(C)SC3=N2)cc(OC)c1OC
InChIInChI=1S/C27H30N2O6S/c1-16-15-29-20(18-12-23(32-4)26(35-7)24(13-18)33-5)14-19(28-27(29)36-16)9-8-17-10-21(30-2)25(34-6)22(11-17)31-3/h8-15,20H,1-7H3/b9-8+
InChIKeyDQFPGSMKHSLJFF-CMDGGOBGSA-N
MW510.61 g/mol
LogP5.66
Rot. Bonds9

About 2-methyl-5-(3,4,5-trimethoxyphenyl)-7-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine

2-methyl-5-(3,4,5-trimethoxyphenyl)-7-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine (PubChem CID 162643613) has the molecular formula C27H30N2O6S and a molecular weight of 510.61 g/mol. Its IUPAC name is 2-methyl-5-(3,4,5-trimethoxyphenyl)-7-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine.

Molecular Properties

Compound Name2-methyl-5-(3,4,5-trimethoxyphenyl)-7-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine
PubChem CID162643613
Molecular FormulaC27H30N2O6S
Molecular Weight510.61 g/mol
Exact Mass510.18
IUPAC Name2-methyl-5-(3,4,5-trimethoxyphenyl)-7-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine
SMILESCOc1cc(/C=C/C2=CC(c3cc(OC)c(OC)c(OC)c3)N3C=C(C)SC3=N2)cc(OC)c1OC
InChIInChI=1S/C27H30N2O6S/c1-16-15-29-20(18-12-23(32-4)26(35-7)24(13-18)33-5)14-19(28-27(29)36-16)9-8-17-10-21(30-2)25(34-6)22(11-17)31-3/h8-15,20H,1-7H3/b9-8+
InChIKeyDQFPGSMKHSLJFF-CMDGGOBGSA-N
XLogP5.66
TPSA70.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.61
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(3,4,5-trimethoxyphenyl)-7-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine?
The IUPAC name of 2-methyl-5-(3,4,5-trimethoxyphenyl)-7-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine (CID 162643613) is 2-methyl-5-(3,4,5-trimethoxyphenyl)-7-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine.
What is the SMILES notation for 2-methyl-5-(3,4,5-trimethoxyphenyl)-7-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine?
The canonical SMILES for 2-methyl-5-(3,4,5-trimethoxyphenyl)-7-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine is COc1cc(/C=C/C2=CC(c3cc(OC)c(OC)c(OC)c3)N3C=C(C)SC3=N2)cc(OC)c1OC.
What is the InChIKey of 2-methyl-5-(3,4,5-trimethoxyphenyl)-7-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine?
The InChIKey is DQFPGSMKHSLJFF-CMDGGOBGSA-N. The full InChI is InChI=1S/C27H30N2O6S/c1-16-15-29-20(18-12-23(32-4)26(35-7)24(13-18)33-5)14-19(28-27(29)36-16)9-8-17-10-21(30-2)25(34-6)22(11-17)31-3/h8-15,20H,1-7H3/b9-8+.
What are the key properties of 2-methyl-5-(3,4,5-trimethoxyphenyl)-7-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine?
2-methyl-5-(3,4,5-trimethoxyphenyl)-7-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine has a molecular weight of 510.61 g/mol, XLogP of 5.66, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(3,4,5-trimethoxyphenyl)-7-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine is sourced from PubChem (CID 162643613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).