ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C32H29N5O7S2 — CID 126156137

About ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126156137) has the molecular formula C32H29N5O7S2 and a molecular weight of 659.75 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126156137
• Molecular Formula: C32H29N5O7S2
• Molecular Weight: 659.75 g/mol
• Exact Mass: 659.15
• IUPAC Name: ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@H](c2ccc3c(c2)OCO3)n2c(s/c(=C/c3ccc(Sc4nc(C)cc(C)n4)c([N+](=O)[O-])c3)c2=O)=N1
• InChI: InChI=1S/C32H29N5O7S2/c1-5-7-21-27(30(39)42-6-2)28(20-9-10-23-24(15-20)44-16-43-23)36-29(38)26(46-32(36)35-21)14-19-8-11-25(22(13-19)37(40)41)45-31-33-17(3)12-18(4)34-31/h8-15,28H,5-7,16H2,1-4H3/b26-14+/t28-/m0/s1
• InChIKey: SNEMPLBGOOVJST-GKTKDVHMSA-N
• XLogP: 4.77
• TPSA: 148.04 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.75
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126156137) is ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2ccc3c(c2)OCO3)n2c(s/c(=C/c3ccc(Sc4nc(C)cc(C)n4)c([N+](=O)[O-])c3)c2=O)=N1.

What is the InChIKey of ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is SNEMPLBGOOVJST-GKTKDVHMSA-N. The full InChI is InChI=1S/C32H29N5O7S2/c1-5-7-21-27(30(39)42-6-2)28(20-9-10-23-24(15-20)44-16-43-23)36-29(38)26(46-32(36)35-21)14-19-8-11-25(22(13-19)37(40)41)45-31-33-17(3)12-18(4)34-31/h8-15,28H,5-7,16H2,1-4H3/b26-14+/t28-/m0/s1.

What are the key properties of ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 659.75 g/mol, XLogP of 4.77, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126156137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).