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

C32H30N2O8S — CID 21229067

IUPACethyl (2Z)-5-(2,4-dimethoxyphenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)OCC)c4)o3)c(=O)n2C1c1ccc(OC)cc1OC
InChIInChI=1S/C32H30N2O8S/c1-6-40-30(36)20-10-8-9-19(15-20)24-14-12-22(42-24)17-26-29(35)34-28(23-13-11-21(38-4)16-25(23)39-5)27(31(37)41-7-2)18(3)33-32(34)43-26/h8-17,28H,6-7H2,1-5H3/b26-17-
InChIKeyPNYBIVYNJPZPOJ-ONUIUJJFSA-N
MW602.67 g/mol
LogP4.25
Rot. Bonds9

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

ethyl (2Z)-5-(2,4-dimethoxyphenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21229067) has the molecular formula C32H30N2O8S and a molecular weight of 602.67 g/mol. Its IUPAC name is ethyl (2Z)-5-(2,4-dimethoxyphenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z)-5-(2,4-dimethoxyphenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID21229067
Molecular FormulaC32H30N2O8S
Molecular Weight602.67 g/mol
Exact Mass602.17
IUPAC Nameethyl (2Z)-5-(2,4-dimethoxyphenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)OCC)c4)o3)c(=O)n2C1c1ccc(OC)cc1OC
InChIInChI=1S/C32H30N2O8S/c1-6-40-30(36)20-10-8-9-19(15-20)24-14-12-22(42-24)17-26-29(35)34-28(23-13-11-21(38-4)16-25(23)39-5)27(31(37)41-7-2)18(3)33-32(34)43-26/h8-17,28H,6-7H2,1-5H3/b26-17-
InChIKeyPNYBIVYNJPZPOJ-ONUIUJJFSA-N
XLogP4.25
TPSA118.56 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.67
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze ethyl (2Z)-5-(2,4-dimethoxyphenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-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)-5-(2,5-dimethoxyphenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124543281
ethyl (2Z,5S)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124556877
ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2256625
2-chloro-5-[5-[(Z)-[(5S)-5-(2,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 124543142
2-chloro-4-[5-[[(5R)-5-(2,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 129442117
ethyl (2Z,5R)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2290051
methyl (2E,5S)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126172766
ethyl (2E,5R)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2298030
ethyl (2Z)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5343867
ethyl (2E,5R)-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126103567
ethyl (5R)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129444122
ethyl (2Z)-5-(2,4-dimethoxyphenyl)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21229072

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-5-(2,4-dimethoxyphenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z)-5-(2,4-dimethoxyphenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21229067) is ethyl (2Z)-5-(2,4-dimethoxyphenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z)-5-(2,4-dimethoxyphenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z)-5-(2,4-dimethoxyphenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-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(-c4cccc(C(=O)OCC)c4)o3)c(=O)n2C1c1ccc(OC)cc1OC.
What is the InChIKey of ethyl (2Z)-5-(2,4-dimethoxyphenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is PNYBIVYNJPZPOJ-ONUIUJJFSA-N. The full InChI is InChI=1S/C32H30N2O8S/c1-6-40-30(36)20-10-8-9-19(15-20)24-14-12-22(42-24)17-26-29(35)34-28(23-13-11-21(38-4)16-25(23)39-5)27(31(37)41-7-2)18(3)33-32(34)43-26/h8-17,28H,6-7H2,1-5H3/b26-17-.
What are the key properties of ethyl (2Z)-5-(2,4-dimethoxyphenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z)-5-(2,4-dimethoxyphenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 602.67 g/mol, XLogP of 4.25, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-5-(2,4-dimethoxyphenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21229067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).