ethyl (2Z,5S)-5-(1,3-benzodioxol-5-yl)-2-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C34H25ClN2O6S — CID 98053754

IUPACethyl (2Z,5S)-5-(1,3-benzodioxol-5-yl)-2-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc(C)c(Cl)c4)o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C34H25ClN2O6S/c1-3-40-33(39)29-30(20-7-5-4-6-8-20)36-34-37(31(29)22-11-13-26-27(16-22)42-18-41-26)32(38)28(44-34)17-23-12-14-25(43-23)21-10-9-19(2)24(35)15-21/h4-17,31H,3,18H2,1-2H3/b28-17-/t31-/m0/s1
InChIKeyGRPXUMXEGZGBMO-QYIOYSLNSA-N
MW625.10 g/mol
LogP5.89
Rot. Bonds6

About ethyl (2Z,5S)-5-(1,3-benzodioxol-5-yl)-2-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-5-(1,3-benzodioxol-5-yl)-2-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98053754) has the molecular formula C34H25ClN2O6S and a molecular weight of 625.10 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-(1,3-benzodioxol-5-yl)-2-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5S)-5-(1,3-benzodioxol-5-yl)-2-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID98053754
Molecular FormulaC34H25ClN2O6S
Molecular Weight625.10 g/mol
Exact Mass624.11
IUPAC Nameethyl (2Z,5S)-5-(1,3-benzodioxol-5-yl)-2-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc(C)c(Cl)c4)o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C34H25ClN2O6S/c1-3-40-33(39)29-30(20-7-5-4-6-8-20)36-34-37(31(29)22-11-13-26-27(16-22)42-18-41-26)32(38)28(44-34)17-23-12-14-25(43-23)21-10-9-19(2)24(35)15-21/h4-17,31H,3,18H2,1-2H3/b28-17-/t31-/m0/s1
InChIKeyGRPXUMXEGZGBMO-QYIOYSLNSA-N
XLogP5.89
TPSA92.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.10
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl (2Z,5S)-5-(1,3-benzodioxol-5-yl)-2-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5290904
ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207653
4-[5-[(E)-[(5S)-5-(1,3-benzodioxol-5-yl)-6-ethoxycarbonyl-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 98453438
3-[5-[(E)-[(5S)-5-(1,3-benzodioxol-5-yl)-6-ethoxycarbonyl-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 98094323
ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 99681960
ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207651
ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 99652031
ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207697
ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126001073
ethyl (5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129444561
ethyl (2E)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21172761
ethyl (2Z,5R)-2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124586706

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-5-(1,3-benzodioxol-5-yl)-2-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5S)-5-(1,3-benzodioxol-5-yl)-2-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98053754) is ethyl (2Z,5S)-5-(1,3-benzodioxol-5-yl)-2-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5S)-5-(1,3-benzodioxol-5-yl)-2-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5S)-5-(1,3-benzodioxol-5-yl)-2-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-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(-c4ccc(C)c(Cl)c4)o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of ethyl (2Z,5S)-5-(1,3-benzodioxol-5-yl)-2-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is GRPXUMXEGZGBMO-QYIOYSLNSA-N. The full InChI is InChI=1S/C34H25ClN2O6S/c1-3-40-33(39)29-30(20-7-5-4-6-8-20)36-34-37(31(29)22-11-13-26-27(16-22)42-18-41-26)32(38)28(44-34)17-23-12-14-25(43-23)21-10-9-19(2)24(35)15-21/h4-17,31H,3,18H2,1-2H3/b28-17-/t31-/m0/s1.
What are the key properties of ethyl (2Z,5S)-5-(1,3-benzodioxol-5-yl)-2-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5S)-5-(1,3-benzodioxol-5-yl)-2-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 625.10 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5S)-5-(1,3-benzodioxol-5-yl)-2-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98053754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).