propan-2-yl (2Z,5R)-7-methyl-5-(4-methylsulfanylphenyl)-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H25N5O5S3 — CID 126114629

About propan-2-yl (2Z,5R)-7-methyl-5-(4-methylsulfanylphenyl)-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (2Z,5R)-7-methyl-5-(4-methylsulfanylphenyl)-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126114629) has the molecular formula C29H25N5O5S3 and a molecular weight of 619.75 g/mol. Its IUPAC name is propan-2-yl (2Z,5R)-7-methyl-5-(4-methylsulfanylphenyl)-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2Z,5R)-7-methyl-5-(4-methylsulfanylphenyl)-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126114629
• Molecular Formula: C29H25N5O5S3
• Molecular Weight: 619.75 g/mol
• Exact Mass: 619.10
• IUPAC Name: propan-2-yl (2Z,5R)-7-methyl-5-(4-methylsulfanylphenyl)-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cc([N+](=O)[O-])ccc4Sc4ncccn4)c(=O)n32)cc1
• InChI: InChI=1S/C29H25N5O5S3/c1-16(2)39-27(36)24-17(3)32-29-33(25(24)18-6-9-21(40-4)10-7-18)26(35)23(42-29)15-19-14-20(34(37)38)8-11-22(19)41-28-30-12-5-13-31-28/h5-16,25H,1-4H3/b23-15-/t25-/m1/s1
• InChIKey: ZTMOPYNBDHPDPJ-LWUPDDLQSA-N
• XLogP: 4.76
• TPSA: 129.58 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.75
LogP ≤ 5	4.76
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 propan-2-yl (2Z,5R)-7-methyl-5-(4-methylsulfanylphenyl)-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl (2Z,5R)-7-methyl-5-(4-methylsulfanylphenyl)-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126114629) is propan-2-yl (2Z,5R)-7-methyl-5-(4-methylsulfanylphenyl)-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl (2Z,5R)-7-methyl-5-(4-methylsulfanylphenyl)-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl (2Z,5R)-7-methyl-5-(4-methylsulfanylphenyl)-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cc([N+](=O)[O-])ccc4Sc4ncccn4)c(=O)n32)cc1.

What is the InChIKey of propan-2-yl (2Z,5R)-7-methyl-5-(4-methylsulfanylphenyl)-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is ZTMOPYNBDHPDPJ-LWUPDDLQSA-N. The full InChI is InChI=1S/C29H25N5O5S3/c1-16(2)39-27(36)24-17(3)32-29-33(25(24)18-6-9-21(40-4)10-7-18)26(35)23(42-29)15-19-14-20(34(37)38)8-11-22(19)41-28-30-12-5-13-31-28/h5-16,25H,1-4H3/b23-15-/t25-/m1/s1.

What are the key properties of propan-2-yl (2Z,5R)-7-methyl-5-(4-methylsulfanylphenyl)-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

propan-2-yl (2Z,5R)-7-methyl-5-(4-methylsulfanylphenyl)-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 619.75 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2Z,5R)-7-methyl-5-(4-methylsulfanylphenyl)-2-[(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126114629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).