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

C31H29ClN2O6S — CID 124550119

IUPACethyl (2Z,5R)-2-[[5-(4-chlorophenyl)furan-2-yl]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(-c4ccc(Cl)cc4)o3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1
InChIInChI=1S/C31H29ClN2O6S/c1-6-38-30(36)27-18(4)33-31-34(28(27)20-9-13-24(39-17(2)3)25(15-20)37-5)29(35)26(41-31)16-22-12-14-23(40-22)19-7-10-21(32)11-8-19/h7-17,28H,6H2,1-5H3/b26-16-/t28-/m1/s1
InChIKeyNKONFXDRGWQYGB-PRLWALMFSA-N
MW593.10 g/mol
LogP5.51
Rot. Bonds8

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

ethyl (2Z,5R)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124550119) has the molecular formula C31H29ClN2O6S and a molecular weight of 593.10 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[5-(4-chlorophenyl)furan-2-yl]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,5R)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID124550119
Molecular FormulaC31H29ClN2O6S
Molecular Weight593.10 g/mol
Exact Mass592.14
IUPAC Nameethyl (2Z,5R)-2-[[5-(4-chlorophenyl)furan-2-yl]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(-c4ccc(Cl)cc4)o3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1
InChIInChI=1S/C31H29ClN2O6S/c1-6-38-30(36)27-18(4)33-31-34(28(27)20-9-13-24(39-17(2)3)25(15-20)37-5)29(35)26(41-31)16-22-12-14-23(40-22)19-7-10-21(32)11-8-19/h7-17,28H,6H2,1-5H3/b26-16-/t28-/m1/s1
InChIKeyNKONFXDRGWQYGB-PRLWALMFSA-N
XLogP5.51
TPSA92.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.10
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl (2Z,5R)-2-[[5-(4-chlorophenyl)furan-2-yl]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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Related Compounds

ethyl (2Z,5S)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124550120
ethyl (2Z,5S)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2256181
ethyl (2Z,5R)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-2-[(5-phenylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126047155
ethyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5056130
ethyl (5S)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129441985
ethyl (2Z,5R)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126048867
ethyl (2Z,5S)-2-[[5-(3-chloro-4-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126042283
ethyl (2E)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5343758
ethyl 2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2860982
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 5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3665277
2-chloro-5-[5-[(Z)-[5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 46495416

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[[5-(4-chlorophenyl)furan-2-yl]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,5R)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124550119) is ethyl (2Z,5R)-2-[[5-(4-chlorophenyl)furan-2-yl]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,5R)-2-[[5-(4-chlorophenyl)furan-2-yl]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,5R)-2-[[5-(4-chlorophenyl)furan-2-yl]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(-c4ccc(Cl)cc4)o3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1.
What is the InChIKey of ethyl (2Z,5R)-2-[[5-(4-chlorophenyl)furan-2-yl]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 NKONFXDRGWQYGB-PRLWALMFSA-N. The full InChI is InChI=1S/C31H29ClN2O6S/c1-6-38-30(36)27-18(4)33-31-34(28(27)20-9-13-24(39-17(2)3)25(15-20)37-5)29(35)26(41-31)16-22-12-14-23(40-22)19-7-10-21(32)11-8-19/h7-17,28H,6H2,1-5H3/b26-16-/t28-/m1/s1.
What are the key properties of ethyl (2Z,5R)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5R)-2-[[5-(4-chlorophenyl)furan-2-yl]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 593.10 g/mol, XLogP of 5.51, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5R)-2-[[5-(4-chlorophenyl)furan-2-yl]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 124550119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).