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

C32H33N3O4S — CID 3860248

IUPACethyl 5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[[5-(3,4,5-trimethylphenyl)furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4cc(C)c(C)c(C)c4)o3)c(=O)n2C1c1ccc(N(C)C)cc1
InChIInChI=1S/C32H33N3O4S/c1-8-38-31(37)28-21(5)33-32-35(29(28)22-9-11-24(12-10-22)34(6)7)30(36)27(40-32)17-25-13-14-26(39-25)23-15-18(2)20(4)19(3)16-23/h9-17,29H,8H2,1-7H3
InChIKeyNWMOOXDXSPJRAS-UHFFFAOYSA-N
MW555.70 g/mol
LogP5.05
Rot. Bonds6

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

ethyl 5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[[5-(3,4,5-trimethylphenyl)furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3860248) has the molecular formula C32H33N3O4S and a molecular weight of 555.70 g/mol. Its IUPAC name is ethyl 5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[[5-(3,4,5-trimethylphenyl)furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[[5-(3,4,5-trimethylphenyl)furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID3860248
Molecular FormulaC32H33N3O4S
Molecular Weight555.70 g/mol
Exact Mass555.22
IUPAC Nameethyl 5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[[5-(3,4,5-trimethylphenyl)furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4cc(C)c(C)c(C)c4)o3)c(=O)n2C1c1ccc(N(C)C)cc1
InChIInChI=1S/C32H33N3O4S/c1-8-38-31(37)28-21(5)33-32-35(29(28)22-9-11-24(12-10-22)34(6)7)30(36)27(40-32)17-25-13-14-26(39-25)23-15-18(2)20(4)19(3)16-23/h9-17,29H,8H2,1-7H3
InChIKeyNWMOOXDXSPJRAS-UHFFFAOYSA-N
XLogP5.05
TPSA77.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.70
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl (2E,5S)-5-[4-(dimethylamino)phenyl]-2-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2289954
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
2-chloro-5-[5-[(E)-[(5R)-5-[4-(dimethylamino)phenyl]-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 2256860
ethyl (5R)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129445189
ethyl (2E)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5343840
ethyl (2Z,5R)-2-[(5-bromofuran-2-yl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2286134
3-[5-[(Z)-[(5S)-5-[4-(dimethylamino)phenyl]-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
CID 126003074
ethyl (2Z,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2298023
ethyl (2Z,5R)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124557406
ethyl (2Z,5R)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2285991
ethyl (2Z)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5343618
ethyl (5S)-2-[[5-(2-cyanophenyl)furan-2-yl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442702

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[[5-(3,4,5-trimethylphenyl)furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[[5-(3,4,5-trimethylphenyl)furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3860248) is ethyl 5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[[5-(3,4,5-trimethylphenyl)furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[[5-(3,4,5-trimethylphenyl)furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[[5-(3,4,5-trimethylphenyl)furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4cc(C)c(C)c(C)c4)o3)c(=O)n2C1c1ccc(N(C)C)cc1.
What is the InChIKey of ethyl 5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[[5-(3,4,5-trimethylphenyl)furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is NWMOOXDXSPJRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O4S/c1-8-38-31(37)28-21(5)33-32-35(29(28)22-9-11-24(12-10-22)34(6)7)30(36)27(40-32)17-25-13-14-26(39-25)23-15-18(2)20(4)19(3)16-23/h9-17,29H,8H2,1-7H3.
What are the key properties of ethyl 5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[[5-(3,4,5-trimethylphenyl)furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl 5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[[5-(3,4,5-trimethylphenyl)furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 555.70 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[[5-(3,4,5-trimethylphenyl)furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3860248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).