[4-hydroxy-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,1-dioxo-6H-1λ6,2-benzothiazin-6-id-5-yl]-(oxomethoxy)borinic acid;tungsten(2+)

C15H12BN3O7S2W — CID 155769559

About [4-hydroxy-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,1-dioxo-6H-1λ6,2-benzothiazin-6-id-5-yl]-(oxomethoxy)borinic acid;tungsten(2+)

[4-hydroxy-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,1-dioxo-6H-1λ6,2-benzothiazin-6-id-5-yl]-(oxomethoxy)borinic acid;tungsten(2+) (PubChem CID 155769559) has the molecular formula C15H12BN3O7S2W and a molecular weight of 605.06 g/mol. Its IUPAC name is [4-hydroxy-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,1-dioxo-6H-1λ6,2-benzothiazin-6-id-5-yl]-(oxomethoxy)borinic acid;tungsten(2+).

Molecular Properties

• Compound Name: [4-hydroxy-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,1-dioxo-6H-1λ6,2-benzothiazin-6-id-5-yl]-(oxomethoxy)borinic acid;tungsten(2+)
• PubChem CID: 155769559
• Molecular Formula: C15H12BN3O7S2W
• Molecular Weight: 605.06 g/mol
• Exact Mass: 604.97
• IUPAC Name: [4-hydroxy-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,1-dioxo-6H-1λ6,2-benzothiazin-6-id-5-yl]-(oxomethoxy)borinic acid;tungsten(2+)
• SMILES: Cc1cnc(NC(=O)C2=C(O)c3c(B(O)O[C-]=O)[c-]ccc3S(=O)(=O)N2C)s1.[W+2]
• InChI: InChI=1S/C15H12BN3O7S2.W/c1-8-6-17-15(27-8)18-14(22)12-13(21)11-9(16(23)26-7-20)4-3-5-10(11)28(24,25)19(12)2;/h3,5-6,21,23H,1-2H3,(H,17,18,22);/q-2;+2
• InChIKey: FQWLIGBFTVTBPV-UHFFFAOYSA-N
• XLogP: -0.48
• TPSA: 146.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.06
LogP ≤ 5	-0.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,1-dioxo-6H-1λ6,2-benzothiazin-6-id-5-yl]-(oxomethoxy)borinic acid;tungsten(2+)?

The IUPAC name of [4-hydroxy-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,1-dioxo-6H-1λ6,2-benzothiazin-6-id-5-yl]-(oxomethoxy)borinic acid;tungsten(2+) (CID 155769559) is [4-hydroxy-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,1-dioxo-6H-1λ6,2-benzothiazin-6-id-5-yl]-(oxomethoxy)borinic acid;tungsten(2+).

What is the SMILES notation for [4-hydroxy-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,1-dioxo-6H-1λ6,2-benzothiazin-6-id-5-yl]-(oxomethoxy)borinic acid;tungsten(2+)?

The canonical SMILES for [4-hydroxy-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,1-dioxo-6H-1λ6,2-benzothiazin-6-id-5-yl]-(oxomethoxy)borinic acid;tungsten(2+) is Cc1cnc(NC(=O)C2=C(O)c3c(B(O)O[C-]=O)[c-]ccc3S(=O)(=O)N2C)s1.[W+2].

What is the InChIKey of [4-hydroxy-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,1-dioxo-6H-1λ6,2-benzothiazin-6-id-5-yl]-(oxomethoxy)borinic acid;tungsten(2+)?

The InChIKey is FQWLIGBFTVTBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BN3O7S2.W/c1-8-6-17-15(27-8)18-14(22)12-13(21)11-9(16(23)26-7-20)4-3-5-10(11)28(24,25)19(12)2;/h3,5-6,21,23H,1-2H3,(H,17,18,22);/q-2;+2.

What are the key properties of [4-hydroxy-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,1-dioxo-6H-1λ6,2-benzothiazin-6-id-5-yl]-(oxomethoxy)borinic acid;tungsten(2+)?

[4-hydroxy-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,1-dioxo-6H-1λ6,2-benzothiazin-6-id-5-yl]-(oxomethoxy)borinic acid;tungsten(2+) has a molecular weight of 605.06 g/mol, XLogP of -0.48, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-hydroxy-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,1-dioxo-6H-1λ6,2-benzothiazin-6-id-5-yl]-(oxomethoxy)borinic acid;tungsten(2+) is sourced from PubChem (CID 155769559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).