ethyl 2-[(2-hydroxyphenyl)methylidene]-5-(4-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H24N2O5S — CID 3978205

IUPACethyl 2-[(2-hydroxyphenyl)methylidene]-5-(4-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3O)c(=O)n2C1c1ccc(OC)c2ccccc12
InChIInChI=1S/C28H24N2O5S/c1-4-35-27(33)24-16(2)29-28-30(26(32)23(36-28)15-17-9-5-8-12-21(17)31)25(24)20-13-14-22(34-3)19-11-7-6-10-18(19)20/h5-15,25,31H,4H2,1-3H3
InChIKeyHURFFFRCSHQNDT-UHFFFAOYSA-N
MW500.58 g/mol
LogP3.67
Rot. Bonds5

About ethyl 2-[(2-hydroxyphenyl)methylidene]-5-(4-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 2-[(2-hydroxyphenyl)methylidene]-5-(4-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3978205) has the molecular formula C28H24N2O5S and a molecular weight of 500.58 g/mol. Its IUPAC name is ethyl 2-[(2-hydroxyphenyl)methylidene]-5-(4-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-hydroxyphenyl)methylidene]-5-(4-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID3978205
Molecular FormulaC28H24N2O5S
Molecular Weight500.58 g/mol
Exact Mass500.14
IUPAC Nameethyl 2-[(2-hydroxyphenyl)methylidene]-5-(4-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3O)c(=O)n2C1c1ccc(OC)c2ccccc12
InChIInChI=1S/C28H24N2O5S/c1-4-35-27(33)24-16(2)29-28-30(26(32)23(36-28)15-17-9-5-8-12-21(17)31)25(24)20-13-14-22(34-3)19-11-7-6-10-18(19)20/h5-15,25,31H,4H2,1-3H3
InChIKeyHURFFFRCSHQNDT-UHFFFAOYSA-N
XLogP3.67
TPSA90.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[(2-hydroxyphenyl)methylidene]-5-(4-methoxynaphthalen-1-yl)-7-methyl-3-oxo-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 2-[(2-hydroxyphenyl)methylidene]-5-(4-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-[(2-hydroxyphenyl)methylidene]-5-(4-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3978205) is ethyl 2-[(2-hydroxyphenyl)methylidene]-5-(4-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-[(2-hydroxyphenyl)methylidene]-5-(4-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-[(2-hydroxyphenyl)methylidene]-5-(4-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3O)c(=O)n2C1c1ccc(OC)c2ccccc12.
What is the InChIKey of ethyl 2-[(2-hydroxyphenyl)methylidene]-5-(4-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is HURFFFRCSHQNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O5S/c1-4-35-27(33)24-16(2)29-28-30(26(32)23(36-28)15-17-9-5-8-12-21(17)31)25(24)20-13-14-22(34-3)19-11-7-6-10-18(19)20/h5-15,25,31H,4H2,1-3H3.
What are the key properties of ethyl 2-[(2-hydroxyphenyl)methylidene]-5-(4-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl 2-[(2-hydroxyphenyl)methylidene]-5-(4-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 500.58 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-hydroxyphenyl)methylidene]-5-(4-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3978205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).