2-methylpropyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H27N3O8S — CID 98172046

IUPAC2-methylpropyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4cccc([N+](=O)[O-])c4)c(=O)n32)ccc1OC(C)=O
InChIInChI=1S/C28H27N3O8S/c1-15(2)14-38-27(34)24-16(3)29-28-30(25(24)19-9-10-21(39-17(4)32)22(13-19)37-5)26(33)23(40-28)12-18-7-6-8-20(11-18)31(35)36/h6-13,15,25H,14H2,1-5H3/b23-12+/t25-/m1/s1
InChIKeyQAQJSEUHTOVRES-RLGZEVEKSA-N
MW565.60 g/mol
LogP3.28
Rot. Bonds8

About 2-methylpropyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methylpropyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98172046) has the molecular formula C28H27N3O8S and a molecular weight of 565.60 g/mol. Its IUPAC name is 2-methylpropyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID98172046
Molecular FormulaC28H27N3O8S
Molecular Weight565.60 g/mol
Exact Mass565.15
IUPAC Name2-methylpropyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4cccc([N+](=O)[O-])c4)c(=O)n32)ccc1OC(C)=O
InChIInChI=1S/C28H27N3O8S/c1-15(2)14-38-27(34)24-16(3)29-28-30(25(24)19-9-10-21(39-17(4)32)22(13-19)37-5)26(33)23(40-28)12-18-7-6-8-20(11-18)31(35)36/h6-13,15,25H,14H2,1-5H3/b23-12+/t25-/m1/s1
InChIKeyQAQJSEUHTOVRES-RLGZEVEKSA-N
XLogP3.28
TPSA139.33 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.60
LogP ≤ 53.28
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-methylpropyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6278997
2-methylpropyl 5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3276104
2-methylpropyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(3-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98172084
2-methylpropyl (2E)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(3-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 117069313
2-methylpropyl (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98172042
2-methylpropyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6528826
2-methylpropyl (2E,5R)-5-(4-acetyloxy-3-ethoxyphenyl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98172240
2-methylpropyl 5-(4-acetyloxy-3-ethoxyphenyl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4280542
2-methylpropyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(3,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98143681
ethyl 5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4147627
ethyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98143523
2-methylpropyl (2E,5S)-2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98172044

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of 2-methylpropyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98172046) is 2-methylpropyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-methylpropyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for 2-methylpropyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4cccc([N+](=O)[O-])c4)c(=O)n32)ccc1OC(C)=O.
What is the InChIKey of 2-methylpropyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is QAQJSEUHTOVRES-RLGZEVEKSA-N. The full InChI is InChI=1S/C28H27N3O8S/c1-15(2)14-38-27(34)24-16(3)29-28-30(25(24)19-9-10-21(39-17(4)32)22(13-19)37-5)26(33)23(40-28)12-18-7-6-8-20(11-18)31(35)36/h6-13,15,25H,14H2,1-5H3/b23-12+/t25-/m1/s1.
What are the key properties of 2-methylpropyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
2-methylpropyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 565.60 g/mol, XLogP of 3.28, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98172046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).