ethyl (2Z,5S)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H31N3O9S — CID 124531517

IUPACethyl (2Z,5S)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3cc(OC)c(OC)cc3[N+](=O)[O-])c2=O)=N1
InChIInChI=1S/C29H31N3O9S/c1-7-9-19-25(28(34)41-8-2)26(18-14-17(37-3)10-11-21(18)38-4)31-27(33)24(42-29(31)30-19)13-16-12-22(39-5)23(40-6)15-20(16)32(35)36/h10-15,26H,7-9H2,1-6H3/b24-13-/t26-/m0/s1
InChIKeyJDOWEPDDWGYDQK-ZFWDJNJRSA-N
MW597.65 g/mol
LogP3.52
Rot. Bonds11

About ethyl (2Z,5S)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124531517) has the molecular formula C29H31N3O9S and a molecular weight of 597.65 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5S)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID124531517
Molecular FormulaC29H31N3O9S
Molecular Weight597.65 g/mol
Exact Mass597.18
IUPAC Nameethyl (2Z,5S)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3cc(OC)c(OC)cc3[N+](=O)[O-])c2=O)=N1
InChIInChI=1S/C29H31N3O9S/c1-7-9-19-25(28(34)41-8-2)26(18-14-17(37-3)10-11-21(18)38-4)31-27(33)24(42-29(31)30-19)13-16-12-22(39-5)23(40-6)15-20(16)32(35)36/h10-15,26H,7-9H2,1-6H3/b24-13-/t26-/m0/s1
InChIKeyJDOWEPDDWGYDQK-ZFWDJNJRSA-N
XLogP3.52
TPSA140.72 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.65
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2Z,5R)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124600702
ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124531435
ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124600823
ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126106518
ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[4-(4-methyl-3-nitrophenyl)sulfonyloxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124600882
ethyl (2Z)-2-[(2-acetyloxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6111677
ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126036174
ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124543316
ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124600685
ethyl (2Z,5R)-2-[(4-tert-butylphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124531482
ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-(furan-2-ylmethylidene)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 35214949
ethyl (2Z,5R)-2-[(4-acetyloxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124531544

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5S)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124531517) is ethyl (2Z,5S)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5S)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5S)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3cc(OC)c(OC)cc3[N+](=O)[O-])c2=O)=N1.
What is the InChIKey of ethyl (2Z,5S)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is JDOWEPDDWGYDQK-ZFWDJNJRSA-N. The full InChI is InChI=1S/C29H31N3O9S/c1-7-9-19-25(28(34)41-8-2)26(18-14-17(37-3)10-11-21(18)38-4)31-27(33)24(42-29(31)30-19)13-16-12-22(39-5)23(40-6)15-20(16)32(35)36/h10-15,26H,7-9H2,1-6H3/b24-13-/t26-/m0/s1.
What are the key properties of ethyl (2Z,5S)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5S)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 597.65 g/mol, XLogP of 3.52, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5S)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124531517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).