ethyl (2Z,5S)-2-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H36N2O6S — CID 126056460

IUPACethyl (2Z,5S)-2-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O[C@H](C)CC)cc3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1
InChIInChI=1S/C31H36N2O6S/c1-8-19(5)39-23-13-10-21(11-14-23)16-26-29(34)33-28(22-12-15-24(38-18(3)4)25(17-22)36-7)27(30(35)37-9-2)20(6)32-31(33)40-26/h10-19,28H,8-9H2,1-7H3/b26-16-/t19-,28+/m1/s1
InChIKeySFHCHHYEEGEAJF-VMPWCKBZSA-N
MW564.70 g/mol
LogP4.77
Rot. Bonds10

About ethyl (2Z,5S)-2-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-2-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126056460) has the molecular formula C31H36N2O6S and a molecular weight of 564.70 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5S)-2-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126056460
Molecular FormulaC31H36N2O6S
Molecular Weight564.70 g/mol
Exact Mass564.23
IUPAC Nameethyl (2Z,5S)-2-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O[C@H](C)CC)cc3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1
InChIInChI=1S/C31H36N2O6S/c1-8-19(5)39-23-13-10-21(11-14-23)16-26-29(34)33-28(22-12-15-24(38-18(3)4)25(17-22)36-7)27(30(35)37-9-2)20(6)32-31(33)40-26/h10-19,28H,8-9H2,1-7H3/b26-16-/t19-,28+/m1/s1
InChIKeySFHCHHYEEGEAJF-VMPWCKBZSA-N
XLogP4.77
TPSA88.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.70
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl (2Z,5S)-2-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[4-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3896982
ethyl (5S)-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-2-[(4-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129444137
ethyl (2Z,5S)-2-[[4-(cyanomethoxy)phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124554802
ethyl (2Z,5S)-2-[(3,4-diethoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124555181
ethyl (2E,5R)-2-[[4-[(4-ethoxycarbonylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126046791
ethyl (2Z,5R)-2-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 29093569
ethyl (2Z,5R)-2-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126038606
ethyl (2E,5S)-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-2-[(4-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 26869466
ethyl (2E)-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-2-[(4-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 18869204
ethyl (2Z,5R)-2-[(3-bromo-4-ethoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124548444
ethyl (2Z,5R)-2-[(3,5-diiodo-4-methoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126048423
ethyl (2Z)-2-[(3-ethoxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6521567

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-2-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5S)-2-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126056460) is ethyl (2Z,5S)-2-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5S)-2-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5S)-2-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O[C@H](C)CC)cc3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1.
What is the InChIKey of ethyl (2Z,5S)-2-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is SFHCHHYEEGEAJF-VMPWCKBZSA-N. The full InChI is InChI=1S/C31H36N2O6S/c1-8-19(5)39-23-13-10-21(11-14-23)16-26-29(34)33-28(22-12-15-24(38-18(3)4)25(17-22)36-7)27(30(35)37-9-2)20(6)32-31(33)40-26/h10-19,28H,8-9H2,1-7H3/b26-16-/t19-,28+/m1/s1.
What are the key properties of ethyl (2Z,5S)-2-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5S)-2-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 564.70 g/mol, XLogP of 4.77, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5S)-2-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126056460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).