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

C15H12BN3O5S2W — CID 155589533

IUPAC[4-hydroxy-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-6H-1,2-benzothiazin-6-id-5-yl]-(oxomethoxy)borinic acid;tungsten(2+)
SMILESCc1cnc(NC(=O)C2=C(O)c3c(B(O)O[C-]=O)[c-]ccc3SN2C)s1.[W+2]
InChIInChI=1S/C15H12BN3O5S2.W/c1-8-6-17-15(25-8)18-14(22)12-13(21)11-9(16(23)24-7-20)4-3-5-10(11)26-19(12)2;/h3,5-6,21,23H,1-2H3,(H,17,18,22);/q-2;+2
InChIKeyFTOCYODUDFCDFF-UHFFFAOYSA-N
MW573.06 g/mol
LogP0.84
Rot. Bonds5

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

[4-hydroxy-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-6H-1,2-benzothiazin-6-id-5-yl]-(oxomethoxy)borinic acid;tungsten(2+) (PubChem CID 155589533) has the molecular formula C15H12BN3O5S2W and a molecular weight of 573.06 g/mol. Its IUPAC name is [4-hydroxy-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-6H-1,2-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]-6H-1,2-benzothiazin-6-id-5-yl]-(oxomethoxy)borinic acid;tungsten(2+)
PubChem CID155589533
Molecular FormulaC15H12BN3O5S2W
Molecular Weight573.06 g/mol
Exact Mass572.98
IUPAC Name[4-hydroxy-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-6H-1,2-benzothiazin-6-id-5-yl]-(oxomethoxy)borinic acid;tungsten(2+)
SMILESCc1cnc(NC(=O)C2=C(O)c3c(B(O)O[C-]=O)[c-]ccc3SN2C)s1.[W+2]
InChIInChI=1S/C15H12BN3O5S2.W/c1-8-6-17-15(25-8)18-14(22)12-13(21)11-9(16(23)24-7-20)4-3-5-10(11)26-19(12)2;/h3,5-6,21,23H,1-2H3,(H,17,18,22);/q-2;+2
InChIKeyFTOCYODUDFCDFF-UHFFFAOYSA-N
XLogP0.84
TPSA111.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.06
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-6H-1,2-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]-6H-1,2-benzothiazin-6-id-5-yl]-(oxomethoxy)borinic acid;tungsten(2+) (CID 155589533) is [4-hydroxy-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-6H-1,2-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]-6H-1,2-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]-6H-1,2-benzothiazin-6-id-5-yl]-(oxomethoxy)borinic acid;tungsten(2+) is Cc1cnc(NC(=O)C2=C(O)c3c(B(O)O[C-]=O)[c-]ccc3SN2C)s1.[W+2].
What is the InChIKey of [4-hydroxy-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-6H-1,2-benzothiazin-6-id-5-yl]-(oxomethoxy)borinic acid;tungsten(2+)?
The InChIKey is FTOCYODUDFCDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BN3O5S2.W/c1-8-6-17-15(25-8)18-14(22)12-13(21)11-9(16(23)24-7-20)4-3-5-10(11)26-19(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]-6H-1,2-benzothiazin-6-id-5-yl]-(oxomethoxy)borinic acid;tungsten(2+)?
[4-hydroxy-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-6H-1,2-benzothiazin-6-id-5-yl]-(oxomethoxy)borinic acid;tungsten(2+) has a molecular weight of 573.06 g/mol, XLogP of 0.84, 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]-6H-1,2-benzothiazin-6-id-5-yl]-(oxomethoxy)borinic acid;tungsten(2+) is sourced from PubChem (CID 155589533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).