ethyl 7-methyl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H32N2O5S — CID 52942947

IUPACethyl 7-methyl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3OCc3ccccc3)c(=O)n2C1c1ccccc1OC(C)C
InChIInChI=1S/C33H32N2O5S/c1-5-38-32(37)29-22(4)34-33-35(30(29)25-16-10-12-18-27(25)40-21(2)3)31(36)28(41-33)19-24-15-9-11-17-26(24)39-20-23-13-7-6-8-14-23/h6-19,21,30H,5,20H2,1-4H3
InChIKeyMBXZYYZUNUXHEY-UHFFFAOYSA-N
MW568.70 g/mol
LogP5.16
Rot. Bonds9

About ethyl 7-methyl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 7-methyl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 52942947) has the molecular formula C33H32N2O5S and a molecular weight of 568.70 g/mol. Its IUPAC name is ethyl 7-methyl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-methyl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID52942947
Molecular FormulaC33H32N2O5S
Molecular Weight568.70 g/mol
Exact Mass568.20
IUPAC Nameethyl 7-methyl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3OCc3ccccc3)c(=O)n2C1c1ccccc1OC(C)C
InChIInChI=1S/C33H32N2O5S/c1-5-38-32(37)29-22(4)34-33-35(30(29)25-16-10-12-18-27(25)40-21(2)3)31(36)28(41-33)19-24-15-9-11-17-26(24)39-20-23-13-7-6-8-14-23/h6-19,21,30H,5,20H2,1-4H3
InChIKeyMBXZYYZUNUXHEY-UHFFFAOYSA-N
XLogP5.16
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.70
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 7-methyl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-methyl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-methyl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 52942947) is ethyl 7-methyl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-methyl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-methyl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3OCc3ccccc3)c(=O)n2C1c1ccccc1OC(C)C.
What is the InChIKey of ethyl 7-methyl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is MBXZYYZUNUXHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O5S/c1-5-38-32(37)29-22(4)34-33-35(30(29)25-16-10-12-18-27(25)40-21(2)3)31(36)28(41-33)19-24-15-9-11-17-26(24)39-20-23-13-7-6-8-14-23/h6-19,21,30H,5,20H2,1-4H3.
What are the key properties of ethyl 7-methyl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl 7-methyl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 568.70 g/mol, XLogP of 5.16, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methyl-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 52942947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).