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

C31H30N2O4S — CID 2290066

IUPACethyl (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
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)C)cc3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12
InChIInChI=1S/C31H30N2O4S/c1-6-37-30(35)26-19(4)32-31-33(28(26)27-23-10-8-7-9-22(23)15-16-24(27)36-5)29(34)25(38-31)17-20-11-13-21(14-12-20)18(2)3/h7-18,28H,6H2,1-5H3/b25-17+/t28-/m0/s1
InChIKeyCMUFEBXKFPOBIC-DBLMTGOPSA-N
MW526.66 g/mol
LogP5.08
Rot. Bonds6

About 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

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 (PubChem CID 2290066) has the molecular formula C31H30N2O4S and a molecular weight of 526.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID2290066
Molecular FormulaC31H30N2O4S
Molecular Weight526.66 g/mol
Exact Mass526.19
IUPAC Nameethyl (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
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)C)cc3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12
InChIInChI=1S/C31H30N2O4S/c1-6-37-30(35)26-19(4)32-31-33(28(26)27-23-10-8-7-9-22(23)15-16-24(27)36-5)29(34)25(38-31)17-20-11-13-21(14-12-20)18(2)3/h7-18,28H,6H2,1-5H3/b25-17+/t28-/m0/s1
InChIKeyCMUFEBXKFPOBIC-DBLMTGOPSA-N
XLogP5.08
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.66
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

ethyl (2Z,5R)-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-phenyl-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98123802
ethyl (2E,5S)-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-phenyl-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98445871
ethyl (2Z,5S)-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-phenyl-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98123803
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 (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 (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 (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 (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 (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 (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 (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 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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)C)cc3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12.
What is the InChIKey of 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?
The InChIKey is CMUFEBXKFPOBIC-DBLMTGOPSA-N. The full InChI is InChI=1S/C31H30N2O4S/c1-6-37-30(35)26-19(4)32-31-33(28(26)27-23-10-8-7-9-22(23)15-16-24(27)36-5)29(34)25(38-31)17-20-11-13-21(14-12-20)18(2)3/h7-18,28H,6H2,1-5H3/b25-17+/t28-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 526.66 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 2290066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).