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

C29H23BrCl2N2O6S — CID 124586267

IUPACethyl (2Z,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(2,4-dichlorophenyl)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(-c4ccc(Cl)cc4Cl)o3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C29H23BrCl2N2O6S/c1-5-39-28(36)25-14(2)33-29-34(26(25)18-12-22(37-3)23(38-4)13-19(18)30)27(35)24(41-29)11-16-7-9-21(40-16)17-8-6-15(31)10-20(17)32/h6-13,26H,5H2,1-4H3/b24-11-/t26-/m1/s1
InChIKeyYCOKQUMCTLFOLQ-MQIAMDAWSA-N
MW678.39 g/mol
LogP6.14
Rot. Bonds7

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

ethyl (2Z,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124586267) has the molecular formula C29H23BrCl2N2O6S and a molecular weight of 678.39 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID124586267
Molecular FormulaC29H23BrCl2N2O6S
Molecular Weight678.39 g/mol
Exact Mass675.98
IUPAC Nameethyl (2Z,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(2,4-dichlorophenyl)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(-c4ccc(Cl)cc4Cl)o3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C29H23BrCl2N2O6S/c1-5-39-28(36)25-14(2)33-29-34(26(25)18-12-22(37-3)23(38-4)13-19(18)30)27(35)24(41-29)11-16-7-9-21(40-16)17-8-6-15(31)10-20(17)32/h6-13,26H,5H2,1-4H3/b24-11-/t26-/m1/s1
InChIKeyYCOKQUMCTLFOLQ-MQIAMDAWSA-N
XLogP6.14
TPSA92.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.39
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl (2Z,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(2,4-dichlorophenyl)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 5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3118534
ethyl (2E,5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126083012
3-[5-[(Z)-[(5S)-5-(2-bromo-4,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-4-chlorobenzoic acid
CID 126002838
ethyl 2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2858707
ethyl (5R)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129441882
ethyl (2Z,5R)-5-(2-bromo-4,5-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 124586262
4-[5-[(E)-[(5R)-5-(2-bromo-4,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 40732785
ethyl (2Z)-5-(2-bromo-4,5-dimethoxyphenyl)-7-methyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21206707
ethyl (2Z,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-7-methyl-2-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124586255
ethyl (2Z,5R)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124586264
ethyl (2Z,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-7-methyl-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124586239
ethyl (2E,5S)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[(5-bromofuran-2-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126091181

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124586267) is ethyl (2Z,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(2,4-dichlorophenyl)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,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(2,4-dichlorophenyl)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(-c4ccc(Cl)cc4Cl)o3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br.
What is the InChIKey of ethyl (2Z,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is YCOKQUMCTLFOLQ-MQIAMDAWSA-N. The full InChI is InChI=1S/C29H23BrCl2N2O6S/c1-5-39-28(36)25-14(2)33-29-34(26(25)18-12-22(37-3)23(38-4)13-19(18)30)27(35)24(41-29)11-16-7-9-21(40-16)17-8-6-15(31)10-20(17)32/h6-13,26H,5H2,1-4H3/b24-11-/t26-/m1/s1.
What are the key properties of ethyl (2Z,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 678.39 g/mol, XLogP of 6.14, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124586267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).