(2E,4S)-2-(4,6-dimethylpyrimidin-2-yl)imino-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-6-oxo-1,3-diazinane-4-carboxylic acid

C25H22N6O3S — CID 135976701

About (2E,4S)-2-(4,6-dimethylpyrimidin-2-yl)imino-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-6-oxo-1,3-diazinane-4-carboxylic acid

(2E,4S)-2-(4,6-dimethylpyrimidin-2-yl)imino-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-6-oxo-1,3-diazinane-4-carboxylic acid (PubChem CID 135976701) has the molecular formula C25H22N6O3S and a molecular weight of 486.56 g/mol. Its IUPAC name is (2E,4S)-2-(4,6-dimethylpyrimidin-2-yl)imino-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-6-oxo-1,3-diazinane-4-carboxylic acid.

Molecular Properties

• Compound Name: (2E,4S)-2-(4,6-dimethylpyrimidin-2-yl)imino-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-6-oxo-1,3-diazinane-4-carboxylic acid
• PubChem CID: 135976701
• Molecular Formula: C25H22N6O3S
• Molecular Weight: 486.56 g/mol
• Exact Mass: 486.15
• IUPAC Name: (2E,4S)-2-(4,6-dimethylpyrimidin-2-yl)imino-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-6-oxo-1,3-diazinane-4-carboxylic acid
• SMILES: Cc1ccc2nc(-c3ccc(N4/C(=N/c5nc(C)cc(C)n5)NC(=O)C[C@H]4C(=O)O)cc3)sc2c1
• InChI: InChI=1S/C25H22N6O3S/c1-13-4-9-18-20(10-13)35-22(28-18)16-5-7-17(8-6-16)31-19(23(33)34)12-21(32)29-25(31)30-24-26-14(2)11-15(3)27-24/h4-11,19H,12H2,1-3H3,(H,33,34)(H,26,27,29,30,32)/t19-/m0/s1
• InChIKey: XGTUPMDABPQUNI-IBGZPJMESA-N
• XLogP: 4.15
• TPSA: 120.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.56
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,4S)-2-(4,6-dimethylpyrimidin-2-yl)imino-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-6-oxo-1,3-diazinane-4-carboxylic acid?

The IUPAC name of (2E,4S)-2-(4,6-dimethylpyrimidin-2-yl)imino-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-6-oxo-1,3-diazinane-4-carboxylic acid (CID 135976701) is (2E,4S)-2-(4,6-dimethylpyrimidin-2-yl)imino-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-6-oxo-1,3-diazinane-4-carboxylic acid.

What is the SMILES notation for (2E,4S)-2-(4,6-dimethylpyrimidin-2-yl)imino-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-6-oxo-1,3-diazinane-4-carboxylic acid?

The canonical SMILES for (2E,4S)-2-(4,6-dimethylpyrimidin-2-yl)imino-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-6-oxo-1,3-diazinane-4-carboxylic acid is Cc1ccc2nc(-c3ccc(N4/C(=N/c5nc(C)cc(C)n5)NC(=O)C[C@H]4C(=O)O)cc3)sc2c1.

What is the InChIKey of (2E,4S)-2-(4,6-dimethylpyrimidin-2-yl)imino-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-6-oxo-1,3-diazinane-4-carboxylic acid?

The InChIKey is XGTUPMDABPQUNI-IBGZPJMESA-N. The full InChI is InChI=1S/C25H22N6O3S/c1-13-4-9-18-20(10-13)35-22(28-18)16-5-7-17(8-6-16)31-19(23(33)34)12-21(32)29-25(31)30-24-26-14(2)11-15(3)27-24/h4-11,19H,12H2,1-3H3,(H,33,34)(H,26,27,29,30,32)/t19-/m0/s1.

What are the key properties of (2E,4S)-2-(4,6-dimethylpyrimidin-2-yl)imino-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-6-oxo-1,3-diazinane-4-carboxylic acid?

(2E,4S)-2-(4,6-dimethylpyrimidin-2-yl)imino-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-6-oxo-1,3-diazinane-4-carboxylic acid has a molecular weight of 486.56 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4S)-2-(4,6-dimethylpyrimidin-2-yl)imino-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-6-oxo-1,3-diazinane-4-carboxylic acid is sourced from PubChem (CID 135976701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).