ethyl (2Z,5S)-5-(3-bromo-4-methoxyphenyl)-2-[(3-methoxy-5-nitro-2-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H26BrN3O8S — CID 126095395

IUPACethyl (2Z,5S)-5-(3-bromo-4-methoxyphenyl)-2-[(3-methoxy-5-nitro-2-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESC=CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)c(Br)c2)C(C(=O)OCC)=C(C)N=3)cc([N+](=O)[O-])cc1OC
InChIInChI=1S/C28H26BrN3O8S/c1-6-10-40-25-17(11-18(32(35)36)14-21(25)38-5)13-22-26(33)31-24(16-8-9-20(37-4)19(29)12-16)23(27(34)39-7-2)15(3)30-28(31)41-22/h6,8-9,11-14,24H,1,7,10H2,2-5H3/b22-13-/t24-/m0/s1
InChIKeyIGJODCGZEIGYDF-MFUBYVTQSA-N
MW644.50 g/mol
LogP4.05
Rot. Bonds10

About ethyl (2Z,5S)-5-(3-bromo-4-methoxyphenyl)-2-[(3-methoxy-5-nitro-2-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-5-(3-bromo-4-methoxyphenyl)-2-[(3-methoxy-5-nitro-2-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126095395) has the molecular formula C28H26BrN3O8S and a molecular weight of 644.50 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-(3-bromo-4-methoxyphenyl)-2-[(3-methoxy-5-nitro-2-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5S)-5-(3-bromo-4-methoxyphenyl)-2-[(3-methoxy-5-nitro-2-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126095395
Molecular FormulaC28H26BrN3O8S
Molecular Weight644.50 g/mol
Exact Mass643.06
IUPAC Nameethyl (2Z,5S)-5-(3-bromo-4-methoxyphenyl)-2-[(3-methoxy-5-nitro-2-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESC=CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)c(Br)c2)C(C(=O)OCC)=C(C)N=3)cc([N+](=O)[O-])cc1OC
InChIInChI=1S/C28H26BrN3O8S/c1-6-10-40-25-17(11-18(32(35)36)14-21(25)38-5)13-22-26(33)31-24(16-8-9-20(37-4)19(29)12-16)23(27(34)39-7-2)15(3)30-28(31)41-22/h6,8-9,11-14,24H,1,7,10H2,2-5H3/b22-13-/t24-/m0/s1
InChIKeyIGJODCGZEIGYDF-MFUBYVTQSA-N
XLogP4.05
TPSA131.49 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.50
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl (2Z,5S)-5-(3-bromo-4-methoxyphenyl)-2-[(3-methoxy-5-nitro-2-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2E,5R)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124597301
ethyl (2Z)-2-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 135634875
ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[(2-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98219947
ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[(2,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98093677
ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126089766
ethyl (2E,5R)-2-[[5-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126045771
ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[(3,5-diiodo-2-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126084186
ethyl (2E,5R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126148389
ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126097641
ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126098153
ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124529410
ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6274370

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-5-(3-bromo-4-methoxyphenyl)-2-[(3-methoxy-5-nitro-2-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5S)-5-(3-bromo-4-methoxyphenyl)-2-[(3-methoxy-5-nitro-2-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126095395) is ethyl (2Z,5S)-5-(3-bromo-4-methoxyphenyl)-2-[(3-methoxy-5-nitro-2-prop-2-enoxyphenyl)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-(3-bromo-4-methoxyphenyl)-2-[(3-methoxy-5-nitro-2-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5S)-5-(3-bromo-4-methoxyphenyl)-2-[(3-methoxy-5-nitro-2-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)c(Br)c2)C(C(=O)OCC)=C(C)N=3)cc([N+](=O)[O-])cc1OC.
What is the InChIKey of ethyl (2Z,5S)-5-(3-bromo-4-methoxyphenyl)-2-[(3-methoxy-5-nitro-2-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is IGJODCGZEIGYDF-MFUBYVTQSA-N. The full InChI is InChI=1S/C28H26BrN3O8S/c1-6-10-40-25-17(11-18(32(35)36)14-21(25)38-5)13-22-26(33)31-24(16-8-9-20(37-4)19(29)12-16)23(27(34)39-7-2)15(3)30-28(31)41-22/h6,8-9,11-14,24H,1,7,10H2,2-5H3/b22-13-/t24-/m0/s1.
What are the key properties of ethyl (2Z,5S)-5-(3-bromo-4-methoxyphenyl)-2-[(3-methoxy-5-nitro-2-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5S)-5-(3-bromo-4-methoxyphenyl)-2-[(3-methoxy-5-nitro-2-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 644.50 g/mol, XLogP of 4.05, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5S)-5-(3-bromo-4-methoxyphenyl)-2-[(3-methoxy-5-nitro-2-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126095395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).