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

C26H22N2O4S2 — CID 2871029

IUPACethyl 5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2sc(=Cc3cccs3)c(=O)n2C1c1c(OC)ccc2ccccc12
InChIInChI=1S/C26H22N2O4S2/c1-4-32-25(30)21-15(2)27-26-28(24(29)20(34-26)14-17-9-7-13-33-17)23(21)22-18-10-6-5-8-16(18)11-12-19(22)31-3/h5-14,23H,4H2,1-3H3
InChIKeyWQUHMQWAWKHDAH-UHFFFAOYSA-N
MW490.61 g/mol
LogP4.02
Rot. Bonds5

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

ethyl 5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2871029) has the molecular formula C26H22N2O4S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is ethyl 5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID2871029
Molecular FormulaC26H22N2O4S2
Molecular Weight490.61 g/mol
Exact Mass490.10
IUPAC Nameethyl 5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2sc(=Cc3cccs3)c(=O)n2C1c1c(OC)ccc2ccccc12
InChIInChI=1S/C26H22N2O4S2/c1-4-32-25(30)21-15(2)27-26-28(24(29)20(34-26)14-17-9-7-13-33-17)23(21)22-18-10-6-5-8-16(18)11-12-19(22)31-3/h5-14,23H,4H2,1-3H3
InChIKeyWQUHMQWAWKHDAH-UHFFFAOYSA-N
XLogP4.02
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl (2Z,5R)-2-(anthracen-9-ylmethylidene)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98123733
ethyl (5S)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129434848
ethyl (2E,5S)-2-[(4-fluorophenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2289920
ethyl (2Z)-2-[(2-chlorophenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5343555
ethyl (2E)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 22307168
ethyl (2E,5R)-2-[(2,3-dimethoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2293709
ethyl (2E,5S)-2-[(2,3-dimethoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2293707
ethyl (2Z,5R)-2-[(3,5-diiodo-4-methoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124586340
ethyl (2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5337084
ethyl (2E,5R)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2290066
ethyl (5S)-2-[[4-(diethylamino)phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442504
ethyl (5S)-2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129443055

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2871029) is ethyl 5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3cccs3)c(=O)n2C1c1c(OC)ccc2ccccc12.
What is the InChIKey of ethyl 5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is WQUHMQWAWKHDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4S2/c1-4-32-25(30)21-15(2)27-26-28(24(29)20(34-26)14-17-9-7-13-33-17)23(21)22-18-10-6-5-8-16(18)11-12-19(22)31-3/h5-14,23H,4H2,1-3H3.
What are the key properties of ethyl 5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl 5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 490.61 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2871029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).