ethyl (2E,5S)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C35H28N2O7S — CID 124528455

IUPACethyl (2E,5S)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(-c4ccccc4C(=O)OC)o3)c(=O)n2[C@H]1c1cccc(OC)c1
InChIInChI=1S/C35H28N2O7S/c1-4-43-34(40)29-30(21-11-6-5-7-12-21)36-35-37(31(29)22-13-10-14-23(19-22)41-2)32(38)28(45-35)20-24-17-18-27(44-24)25-15-8-9-16-26(25)33(39)42-3/h5-20,31H,4H2,1-3H3/b28-20+/t31-/m0/s1
InChIKeyWKQUWOFJKPYTSH-YOWYGEOISA-N
MW620.68 g/mol
LogP4.99
Rot. Bonds8

About ethyl (2E,5S)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124528455) has the molecular formula C35H28N2O7S and a molecular weight of 620.68 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5S)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID124528455
Molecular FormulaC35H28N2O7S
Molecular Weight620.68 g/mol
Exact Mass620.16
IUPAC Nameethyl (2E,5S)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(-c4ccccc4C(=O)OC)o3)c(=O)n2[C@H]1c1cccc(OC)c1
InChIInChI=1S/C35H28N2O7S/c1-4-43-34(40)29-30(21-11-6-5-7-12-21)36-35-37(31(29)22-13-10-14-23(19-22)41-2)32(38)28(45-35)20-24-17-18-27(44-24)25-15-8-9-16-26(25)33(39)42-3/h5-20,31H,4H2,1-3H3/b28-20+/t31-/m0/s1
InChIKeyWKQUWOFJKPYTSH-YOWYGEOISA-N
XLogP4.99
TPSA109.33 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.68
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl (2E,5S)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

2-[5-[(Z)-[(5S)-6-ethoxycarbonyl-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 126005609
ethyl 2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3664307
ethyl (2E,5S)-2-[[5-(4-methoxycarbonyl-2-methylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126128616
ethyl (2Z,5R)-2-[[5-(4-chloro-3-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126002472
ethyl (2Z,5S)-5-(4-ethoxyphenyl)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126196046
ethyl (2Z)-2-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207526
ethyl (2E,5R)-2-[[5-(2,5-dibromophenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126119293
ethyl (2Z,5S)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124586627
ethyl (2Z,5R)-5-(3-methoxyphenyl)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42502854
ethyl (2Z,5S)-2-[[5-(4-iodophenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126001061
ethyl (2E,5R)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126198095
3-[5-[(E)-[(5S)-6-ethoxycarbonyl-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 98086348

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5S)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124528455) is ethyl (2E,5S)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5S)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5S)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(-c4ccccc4C(=O)OC)o3)c(=O)n2[C@H]1c1cccc(OC)c1.
What is the InChIKey of ethyl (2E,5S)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is WKQUWOFJKPYTSH-YOWYGEOISA-N. The full InChI is InChI=1S/C35H28N2O7S/c1-4-43-34(40)29-30(21-11-6-5-7-12-21)36-35-37(31(29)22-13-10-14-23(19-22)41-2)32(38)28(45-35)20-24-17-18-27(44-24)25-15-8-9-16-26(25)33(39)42-3/h5-20,31H,4H2,1-3H3/b28-20+/t31-/m0/s1.
What are the key properties of ethyl (2E,5S)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5S)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 620.68 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5S)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124528455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).