ethyl (2E)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H26N2O5S2 — CID 5290056

IUPACethyl (2E)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(SC)cc3)c(=O)n2C1c1cc(OC)ccc1OC
InChIInChI=1S/C26H26N2O5S2/c1-6-33-25(30)22-15(2)27-26-28(23(22)19-14-17(31-3)9-12-20(19)32-4)24(29)21(35-26)13-16-7-10-18(34-5)11-8-16/h7-14,23H,6H2,1-5H3/b21-13+
InChIKeyILPRIKGUYOUMGN-FYJGNVAPSA-N
MW510.64 g/mol
LogP3.54
Rot. Bonds7

About ethyl (2E)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5290056) has the molecular formula C26H26N2O5S2 and a molecular weight of 510.64 g/mol. Its IUPAC name is ethyl (2E)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID5290056
Molecular FormulaC26H26N2O5S2
Molecular Weight510.64 g/mol
Exact Mass510.13
IUPAC Nameethyl (2E)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(SC)cc3)c(=O)n2C1c1cc(OC)ccc1OC
InChIInChI=1S/C26H26N2O5S2/c1-6-33-25(30)22-15(2)27-26-28(23(22)19-14-17(31-3)9-12-20(19)32-4)24(29)21(35-26)13-16-7-10-18(34-5)11-8-16/h7-14,23H,6H2,1-5H3/b21-13+
InChIKeyILPRIKGUYOUMGN-FYJGNVAPSA-N
XLogP3.54
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl (2E)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (5R)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129441798
ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124531457
ethyl (5R)-5-(2,5-dimethoxyphenyl)-2-[(4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1043188
ethyl (5S)-5-(2,5-dimethoxyphenyl)-2-[(4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1043187
(2E,5R)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126107717
ethyl (2E)-5-(2,5-dimethoxyphenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 19574925
ethyl 5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2871741
ethyl (2E,5R)-2-[[4-(difluoromethoxy)phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126171753
ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[4-(4-methoxybenzoyl)oxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124543322
ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[(3-ethoxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124543329
ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2286004
ethyl 2-[(3-methoxy-4-methylphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3665850

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5290056) is ethyl (2E)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(SC)cc3)c(=O)n2C1c1cc(OC)ccc1OC.
What is the InChIKey of ethyl (2E)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is ILPRIKGUYOUMGN-FYJGNVAPSA-N. The full InChI is InChI=1S/C26H26N2O5S2/c1-6-33-25(30)22-15(2)27-26-28(23(22)19-14-17(31-3)9-12-20(19)32-4)24(29)21(35-26)13-16-7-10-18(34-5)11-8-16/h7-14,23H,6H2,1-5H3/b21-13+.
What are the key properties of ethyl (2E)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 510.64 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5290056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).