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

C23H22ClN3O4S — CID 23992004

IUPACethyl 5-(4-chlorophenyl)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(N(C)C)o3)c(=O)n2C1c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClN3O4S/c1-5-30-22(29)19-13(2)25-23-27(20(19)14-6-8-15(24)9-7-14)21(28)17(32-23)12-16-10-11-18(31-16)26(3)4/h6-12,20H,5H2,1-4H3
InChIKeyYXYQNCLQKHJZMF-UHFFFAOYSA-N
MW471.97 g/mol
LogP3.11
Rot. Bonds5

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

ethyl 5-(4-chlorophenyl)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 23992004) has the molecular formula C23H22ClN3O4S and a molecular weight of 471.97 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID23992004
Molecular FormulaC23H22ClN3O4S
Molecular Weight471.97 g/mol
Exact Mass471.10
IUPAC Nameethyl 5-(4-chlorophenyl)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(N(C)C)o3)c(=O)n2C1c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClN3O4S/c1-5-30-22(29)19-13(2)25-23-27(20(19)14-6-8-15(24)9-7-14)21(28)17(32-23)12-16-10-11-18(31-16)26(3)4/h6-12,20H,5H2,1-4H3
InChIKeyYXYQNCLQKHJZMF-UHFFFAOYSA-N
XLogP3.11
TPSA77.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.97
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 5-(4-bromophenyl)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3318358
ethyl (2E)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 22306199
ethyl (5S)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1006643
ethyl (5S)-5-(4-chlorophenyl)-7-methyl-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 999081
ethyl (2Z,5R)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 40796309
ethyl (5R)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442691
ethyl 2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2861763
ethyl (2Z,5R)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2256578
ethyl 2-[[5-(dimethylamino)furan-2-yl]methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4144240
ethyl (2Z,5S)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5431865
ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2293759
ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[5-(4-iodophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124599284

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorophenyl)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-(4-chlorophenyl)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 23992004) is ethyl 5-(4-chlorophenyl)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(N(C)C)o3)c(=O)n2C1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 5-(4-chlorophenyl)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is YXYQNCLQKHJZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O4S/c1-5-30-22(29)19-13(2)25-23-27(20(19)14-6-8-15(24)9-7-14)21(28)17(32-23)12-16-10-11-18(31-16)26(3)4/h6-12,20H,5H2,1-4H3.
What are the key properties of ethyl 5-(4-chlorophenyl)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl 5-(4-chlorophenyl)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 471.97 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorophenyl)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 23992004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).