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

C28H21Br2ClN2O5S — CID 126003103

IUPACethyl (2Z,5R)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-5-(3-bromo-4-methoxyphenyl)-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(Br)c(Cl)c4)o3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1
InChIInChI=1S/C28H21Br2ClN2O5S/c1-4-37-27(35)24-14(2)32-28-33(25(24)16-6-9-22(36-3)19(30)11-16)26(34)23(39-28)13-17-7-10-21(38-17)15-5-8-18(29)20(31)12-15/h5-13,25H,4H2,1-3H3/b23-13-/t25-/m1/s1
InChIKeyPNMZXGNKTNHNNB-VVNKCDPRSA-N
MW692.81 g/mol
LogP6.25
Rot. Bonds6

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

ethyl (2Z,5R)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126003103) has the molecular formula C28H21Br2ClN2O5S and a molecular weight of 692.81 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5R)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126003103
Molecular FormulaC28H21Br2ClN2O5S
Molecular Weight692.81 g/mol
Exact Mass689.92
IUPAC Nameethyl (2Z,5R)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-5-(3-bromo-4-methoxyphenyl)-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(Br)c(Cl)c4)o3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1
InChIInChI=1S/C28H21Br2ClN2O5S/c1-4-37-27(35)24-14(2)32-28-33(25(24)16-6-9-22(36-3)19(30)11-16)26(34)23(39-28)13-17-7-10-21(38-17)15-5-8-18(29)20(31)12-15/h5-13,25H,4H2,1-3H3/b23-13-/t25-/m1/s1
InChIKeyPNMZXGNKTNHNNB-VVNKCDPRSA-N
XLogP6.25
TPSA83.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.81
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (2Z,5R)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

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 (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124597337
ethyl (2Z)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21229139
ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124597292
ethyl (2Z,5R)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98470980
ethyl (5S)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129443397
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
3-[5-[(Z)-[(5S)-5-(3-bromo-4-methoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 99650098
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
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
2-chloro-4-[5-[(Z)-[(5R)-6-ethoxycarbonyl-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 126004261
ethyl (2Z,5S)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126008889

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5R)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126003103) is ethyl (2Z,5R)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-5-(3-bromo-4-methoxyphenyl)-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-bromo-3-chlorophenyl)furan-2-yl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5R)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-5-(3-bromo-4-methoxyphenyl)-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(Br)c(Cl)c4)o3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1.
What is the InChIKey of ethyl (2Z,5R)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is PNMZXGNKTNHNNB-VVNKCDPRSA-N. The full InChI is InChI=1S/C28H21Br2ClN2O5S/c1-4-37-27(35)24-14(2)32-28-33(25(24)16-6-9-22(36-3)19(30)11-16)26(34)23(39-28)13-17-7-10-21(38-17)15-5-8-18(29)20(31)12-15/h5-13,25H,4H2,1-3H3/b23-13-/t25-/m1/s1.
What are the key properties of ethyl (2Z,5R)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5R)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 692.81 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5R)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126003103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).