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

C30H26BrN3O8S — CID 124586255

IUPACethyl (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
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C)cc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C30H26BrN3O8S/c1-6-41-29(36)26-16(3)32-30-33(27(26)19-13-23(39-4)24(40-5)14-20(19)31)28(35)25(43-30)12-17-8-10-22(42-17)18-9-7-15(2)11-21(18)34(37)38/h7-14,27H,6H2,1-5H3/b25-12-/t27-/m1/s1
InChIKeyAYFUOHOFTNJEDT-LRAMOIDDSA-N
MW668.52 g/mol
LogP5.05
Rot. Bonds8

About 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

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 (PubChem CID 124586255) has the molecular formula C30H26BrN3O8S and a molecular weight of 668.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID124586255
Molecular FormulaC30H26BrN3O8S
Molecular Weight668.52 g/mol
Exact Mass667.06
IUPAC Nameethyl (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
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C)cc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C30H26BrN3O8S/c1-6-41-29(36)26-16(3)32-30-33(27(26)19-13-23(39-4)24(40-5)14-20(19)31)28(35)25(43-30)12-17-8-10-22(42-17)18-9-7-15(2)11-21(18)34(37)38/h7-14,27H,6H2,1-5H3/b25-12-/t27-/m1/s1
InChIKeyAYFUOHOFTNJEDT-LRAMOIDDSA-N
XLogP5.05
TPSA135.40 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500668.52
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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-(3-bromo-4-methoxyphenyl)-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 124597367
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
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
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,5R)-7-methyl-2-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2258607
ethyl (2Z)-5-(2-bromo-4,5-dimethoxyphenyl)-7-methyl-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21206665
ethyl (2Z)-5-(2-methoxynaphthalen-1-yl)-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 21206799
ethyl (2E,5R)-5-(2,5-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 124646941
ethyl (2E,5S)-5-(2,5-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 124646942
ethyl (2Z)-5-(3,4-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 5342025

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C)cc4[N+](=O)[O-])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)-7-methyl-2-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is AYFUOHOFTNJEDT-LRAMOIDDSA-N. The full InChI is InChI=1S/C30H26BrN3O8S/c1-6-41-29(36)26-16(3)32-30-33(27(26)19-13-23(39-4)24(40-5)14-20(19)31)28(35)25(43-30)12-17-8-10-22(42-17)18-9-7-15(2)11-21(18)34(37)38/h7-14,27H,6H2,1-5H3/b25-12-/t27-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 668.52 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124586255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).