propan-2-yl (2Z,5R)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H25N5O6S — CID 126099723

About propan-2-yl (2Z,5R)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (2Z,5R)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126099723) has the molecular formula C27H25N5O6S and a molecular weight of 547.59 g/mol. Its IUPAC name is propan-2-yl (2Z,5R)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2Z,5R)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126099723
• Molecular Formula: C27H25N5O6S
• Molecular Weight: 547.59 g/mol
• Exact Mass: 547.15
• IUPAC Name: propan-2-yl (2Z,5R)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OC(C)C)[C@@H](c2cccc([N+](=O)[O-])c2)n2c(s/c(=C\c3ccc4c(c3)n(C)c(=O)n4C)c2=O)=N1
• InChI: InChI=1S/C27H25N5O6S/c1-14(2)38-25(34)22-15(3)28-26-31(23(22)17-7-6-8-18(13-17)32(36)37)24(33)21(39-26)12-16-9-10-19-20(11-16)30(5)27(35)29(19)4/h6-14,23H,1-5H3/b21-12-/t23-/m1/s1
• InChIKey: ZCJCQHRJOINYEO-VVOOWDFBSA-N
• XLogP: 2.29
• TPSA: 130.73 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.59
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 propan-2-yl (2Z,5R)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl (2Z,5R)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126099723) is propan-2-yl (2Z,5R)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl (2Z,5R)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl (2Z,5R)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)C)[C@@H](c2cccc([N+](=O)[O-])c2)n2c(s/c(=C\c3ccc4c(c3)n(C)c(=O)n4C)c2=O)=N1.

What is the InChIKey of propan-2-yl (2Z,5R)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is ZCJCQHRJOINYEO-VVOOWDFBSA-N. The full InChI is InChI=1S/C27H25N5O6S/c1-14(2)38-25(34)22-15(3)28-26-31(23(22)17-7-6-8-18(13-17)32(36)37)24(33)21(39-26)12-16-9-10-19-20(11-16)30(5)27(35)29(19)4/h6-14,23H,1-5H3/b21-12-/t23-/m1/s1.

What are the key properties of propan-2-yl (2Z,5R)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

propan-2-yl (2Z,5R)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 547.59 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2Z,5R)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126099723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).