ethyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H24N4O6S2 — CID 137173416

IUPACethyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nc(C)cc(=O)[nH]4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C27H24N4O6S2/c1-5-36-25(34)22-15(3)29-27-31(23(22)16-6-8-17(35-4)9-7-16)24(33)19(38-27)13-18-10-11-21(37-18)39-26-28-14(2)12-20(32)30-26/h6-13,23H,5H2,1-4H3,(H,28,30,32)/b19-13+/t23-/m1/s1
InChIKeyCIXDMOXKBPOCBR-UOCRBVKVSA-N
MW564.65 g/mol
LogP2.94
Rot. Bonds7

About ethyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 137173416) has the molecular formula C27H24N4O6S2 and a molecular weight of 564.65 g/mol. Its IUPAC name is ethyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID137173416
Molecular FormulaC27H24N4O6S2
Molecular Weight564.65 g/mol
Exact Mass564.11
IUPAC Nameethyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nc(C)cc(=O)[nH]4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C27H24N4O6S2/c1-5-36-25(34)22-15(3)29-27-31(23(22)16-6-8-17(35-4)9-7-16)24(33)19(38-27)13-18-10-11-21(37-18)39-26-28-14(2)12-20(32)30-26/h6-13,23H,5H2,1-4H3,(H,28,30,32)/b19-13+/t23-/m1/s1
InChIKeyCIXDMOXKBPOCBR-UOCRBVKVSA-N
XLogP2.94
TPSA128.78 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.65
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2E,5R)-5-(4-fluorophenyl)-7-methyl-2-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 137034917
ethyl (2E,5R)-5-(2-bromo-5-ethoxy-4-methoxyphenyl)-7-methyl-2-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 137173412
propan-2-yl (2Z,5R)-7-methyl-2-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 137083620
ethyl (2E,5S)-2-[(5-iodofuran-2-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98070582
ethyl (2E,5R)-2-[(5-bromofuran-2-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2293674
ethyl (2Z)-2-[(5-bromofuran-2-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5343791
ethyl (2E,5S)-5-(2-methoxyphenyl)-2-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 137043342
ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 137172991
ethyl (2E,5S)-5-[4-(dimethylamino)phenyl]-2-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126156122
ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[4-bromo-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 137086185
ethyl (2E,5S)-2-[[4-bromo-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 137043235
ethyl (2E,5R)-2-[[4-bromo-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 137173143

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 137173416) is ethyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nc(C)cc(=O)[nH]4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of ethyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is CIXDMOXKBPOCBR-UOCRBVKVSA-N. The full InChI is InChI=1S/C27H24N4O6S2/c1-5-36-25(34)22-15(3)29-27-31(23(22)16-6-8-17(35-4)9-7-16)24(33)19(38-27)13-18-10-11-21(37-18)39-26-28-14(2)12-20(32)30-26/h6-13,23H,5H2,1-4H3,(H,28,30,32)/b19-13+/t23-/m1/s1.
What are the key properties of ethyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 564.65 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 137173416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).