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

C21H21N3O4S2 — CID 1022123

IUPACethyl (5R)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(N(C)C)o3)c(=O)n2[C@H]1c1cccs1
InChIInChI=1S/C21H21N3O4S2/c1-5-27-20(26)17-12(2)22-21-24(18(17)14-7-6-10-29-14)19(25)15(30-21)11-13-8-9-16(28-13)23(3)4/h6-11,18H,5H2,1-4H3/t18-/m0/s1
InChIKeySUIMLJWQUUJXNR-SFHVURJKSA-N
MW443.55 g/mol
LogP2.52
Rot. Bonds5

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

ethyl (5R)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 1022123) has the molecular formula C21H21N3O4S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is ethyl (5R)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (5R)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID1022123
Molecular FormulaC21H21N3O4S2
Molecular Weight443.55 g/mol
Exact Mass443.10
IUPAC Nameethyl (5R)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(N(C)C)o3)c(=O)n2[C@H]1c1cccs1
InChIInChI=1S/C21H21N3O4S2/c1-5-27-20(26)17-12(2)22-21-24(18(17)14-7-6-10-29-14)19(25)15(30-21)11-13-8-9-16(28-13)23(3)4/h6-11,18H,5H2,1-4H3/t18-/m0/s1
InChIKeySUIMLJWQUUJXNR-SFHVURJKSA-N
XLogP2.52
TPSA77.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

ethyl (2E,5S)-7-methyl-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2059097
ethyl (2E,5R)-7-methyl-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2059095
ethyl (2E,5R)-2-[(5-iodofuran-2-yl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98122678
ethyl 7-methyl-2-[(5-nitrofuran-2-yl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3123605
ethyl (2E,5S)-7-methyl-3-oxo-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126113629
4-[5-[[(5S)-6-ethoxycarbonyl-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 129443887
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 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
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 2-[[5-(dimethylamino)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5188847
2-methylpropyl (2Z,5S)-7-methyl-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1328460

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (5R)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 1022123) is ethyl (5R)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (5R)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (5R)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-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)n2[C@H]1c1cccs1.
What is the InChIKey of ethyl (5R)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is SUIMLJWQUUJXNR-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21N3O4S2/c1-5-27-20(26)17-12(2)22-21-24(18(17)14-7-6-10-29-14)19(25)15(30-21)11-13-8-9-16(28-13)23(3)4/h6-11,18H,5H2,1-4H3/t18-/m0/s1.
What are the key properties of ethyl (5R)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (5R)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 443.55 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 1022123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).