ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H26ClN5O6S2 — CID 126151506

About ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126151506) has the molecular formula C30H26ClN5O6S2 and a molecular weight of 652.15 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126151506
• Molecular Formula: C30H26ClN5O6S2
• Molecular Weight: 652.15 g/mol
• Exact Mass: 651.10
• IUPAC Name: ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Sc4nc(C)cc(C)n4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC
• InChI: InChI=1S/C30H26ClN5O6S2/c1-6-42-28(38)25-17(4)34-30-35(26(25)20-14-19(31)8-9-22(20)41-5)27(37)24(44-30)13-18-7-10-23(21(12-18)36(39)40)43-29-32-15(2)11-16(3)33-29/h7-14,26H,6H2,1-5H3/b24-13-/t26-/m1/s1
• InChIKey: NJQSCWRLCXAHFA-NFYDWNOTSA-N
• XLogP: 4.93
• TPSA: 138.81 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.15
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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 (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126151506) is ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Sc4nc(C)cc(C)n4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC.

What is the InChIKey of ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is NJQSCWRLCXAHFA-NFYDWNOTSA-N. The full InChI is InChI=1S/C30H26ClN5O6S2/c1-6-42-28(38)25-17(4)34-30-35(26(25)20-14-19(31)8-9-22(20)41-5)27(37)24(44-30)13-18-7-10-23(21(12-18)36(39)40)43-29-32-15(2)11-16(3)33-29/h7-14,26H,6H2,1-5H3/b24-13-/t26-/m1/s1.

What are the key properties of ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 652.15 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126151506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).