ethyl 5-(3,4-diethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H26N2O5S — CID 2930644

IUPACethyl 5-(3,4-diethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=C2SCC(=O)N2C1c1ccc(OCC)c(OCC)c1
InChIInChI=1S/C25H26N2O5S/c1-4-30-18-13-12-17(14-19(18)31-5-2)23-21(24(29)32-6-3)22(16-10-8-7-9-11-16)26-25-27(23)20(28)15-33-25/h7-14,23H,4-6,15H2,1-3H3
InChIKeyDYPPKIGHUPBVOS-UHFFFAOYSA-N
MW466.56 g/mol
LogP4.44
Rot. Bonds8

About ethyl 5-(3,4-diethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 5-(3,4-diethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2930644) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is ethyl 5-(3,4-diethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3,4-diethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID2930644
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC Nameethyl 5-(3,4-diethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=C2SCC(=O)N2C1c1ccc(OCC)c(OCC)c1
InChIInChI=1S/C25H26N2O5S/c1-4-30-18-13-12-17(14-19(18)31-5-2)23-21(24(29)32-6-3)22(16-10-8-7-9-11-16)26-25-27(23)20(28)15-33-25/h7-14,23H,4-6,15H2,1-3H3
InChIKeyDYPPKIGHUPBVOS-UHFFFAOYSA-N
XLogP4.44
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,4-diethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-(3,4-diethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2930644) is ethyl 5-(3,4-diethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-(3,4-diethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-(3,4-diethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=C2SCC(=O)N2C1c1ccc(OCC)c(OCC)c1.
What is the InChIKey of ethyl 5-(3,4-diethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is DYPPKIGHUPBVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-4-30-18-13-12-17(14-19(18)31-5-2)23-21(24(29)32-6-3)22(16-10-8-7-9-11-16)26-25-27(23)20(28)15-33-25/h7-14,23H,4-6,15H2,1-3H3.
What are the key properties of ethyl 5-(3,4-diethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl 5-(3,4-diethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 466.56 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,4-diethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2930644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).