ethyl (2E)-5-[4-(dimethylamino)phenyl]-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C23H23N3O4S — CID 16957270

IUPACethyl (2E)-5-[4-(dimethylamino)phenyl]-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccoc3)c(=O)n2C1c1ccc(N(C)C)cc1
InChIInChI=1S/C23H23N3O4S/c1-5-30-22(28)19-14(2)24-23-26(20(19)16-6-8-17(9-7-16)25(3)4)21(27)18(31-23)12-15-10-11-29-13-15/h6-13,20H,5H2,1-4H3/b18-12+
InChIKeyMKGKZMADTNFADF-LDADJPATSA-N
MW437.52 g/mol
LogP2.46
Rot. Bonds5

About ethyl (2E)-5-[4-(dimethylamino)phenyl]-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E)-5-[4-(dimethylamino)phenyl]-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 16957270) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is ethyl (2E)-5-[4-(dimethylamino)phenyl]-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E)-5-[4-(dimethylamino)phenyl]-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID16957270
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Nameethyl (2E)-5-[4-(dimethylamino)phenyl]-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccoc3)c(=O)n2C1c1ccc(N(C)C)cc1
InChIInChI=1S/C23H23N3O4S/c1-5-30-22(28)19-14(2)24-23-26(20(19)16-6-8-17(9-7-16)25(3)4)21(27)18(31-23)12-15-10-11-29-13-15/h6-13,20H,5H2,1-4H3/b18-12+
InChIKeyMKGKZMADTNFADF-LDADJPATSA-N
XLogP2.46
TPSA77.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl (5R)-5-(4-chlorophenyl)-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 997117
ethyl (2Z,5R)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2258917
ethyl (2Z,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124635279
ethyl (2E,5R)-5-[4-(dimethylamino)phenyl]-2-[(4-iodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2286121
ethyl (2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5339852
ethyl (5S)-5-[4-(dimethylamino)phenyl]-2-[(3-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1016427
ethyl (2Z,5S)-5-[4-(dimethylamino)phenyl]-2-[(3-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 29093582
ethyl 2-[(3-bromophenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2859368
ethyl (2Z,5S)-2-[(3-bromophenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2255677
ethyl (5S)-2-[(2-chlorophenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 7014071
ethyl (2E)-5-[4-(dimethylamino)phenyl]-2-[(2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5286409
ethyl (2E,5R)-2-[[4-(difluoromethoxy)phenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126160062

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-5-[4-(dimethylamino)phenyl]-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E)-5-[4-(dimethylamino)phenyl]-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 16957270) is ethyl (2E)-5-[4-(dimethylamino)phenyl]-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E)-5-[4-(dimethylamino)phenyl]-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E)-5-[4-(dimethylamino)phenyl]-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccoc3)c(=O)n2C1c1ccc(N(C)C)cc1.
What is the InChIKey of ethyl (2E)-5-[4-(dimethylamino)phenyl]-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is MKGKZMADTNFADF-LDADJPATSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-5-30-22(28)19-14(2)24-23-26(20(19)16-6-8-17(9-7-16)25(3)4)21(27)18(31-23)12-15-10-11-29-13-15/h6-13,20H,5H2,1-4H3/b18-12+.
What are the key properties of ethyl (2E)-5-[4-(dimethylamino)phenyl]-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E)-5-[4-(dimethylamino)phenyl]-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 437.52 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-5-[4-(dimethylamino)phenyl]-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 16957270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).