2-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]propanedioic acid;tungsten

C8H10N2O4SW2 — CID 22081020

IUPAC2-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]propanedioic acid;tungsten
SMILESCNc1ncc(CC(C(=O)O)C(=O)O)s1.[W].[W]
InChIInChI=1S/C8H10N2O4S.2W/c1-9-8-10-3-4(15-8)2-5(6(11)12)7(13)14;;/h3,5H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14);;
InChIKeyCDKXPRAGDMHUHM-UHFFFAOYSA-N
MW597.92 g/mol
LogP0.51
Rot. Bonds5

About 2-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]propanedioic acid;tungsten

2-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]propanedioic acid;tungsten (PubChem CID 22081020) has the molecular formula C8H10N2O4SW2 and a molecular weight of 597.92 g/mol. Its IUPAC name is 2-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]propanedioic acid;tungsten.

Molecular Properties

Compound Name2-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]propanedioic acid;tungsten
PubChem CID22081020
Molecular FormulaC8H10N2O4SW2
Molecular Weight597.92 g/mol
Exact Mass597.94
IUPAC Name2-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]propanedioic acid;tungsten
SMILESCNc1ncc(CC(C(=O)O)C(=O)O)s1.[W].[W]
InChIInChI=1S/C8H10N2O4S.2W/c1-9-8-10-3-4(15-8)2-5(6(11)12)7(13)14;;/h3,5H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14);;
InChIKeyCDKXPRAGDMHUHM-UHFFFAOYSA-N
XLogP0.51
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.92
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]propanedioic acid;tungsten?
The IUPAC name of 2-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]propanedioic acid;tungsten (CID 22081020) is 2-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]propanedioic acid;tungsten.
What is the SMILES notation for 2-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]propanedioic acid;tungsten?
The canonical SMILES for 2-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]propanedioic acid;tungsten is CNc1ncc(CC(C(=O)O)C(=O)O)s1.[W].[W].
What is the InChIKey of 2-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]propanedioic acid;tungsten?
The InChIKey is CDKXPRAGDMHUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4S.2W/c1-9-8-10-3-4(15-8)2-5(6(11)12)7(13)14;;/h3,5H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14);;.
What are the key properties of 2-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]propanedioic acid;tungsten?
2-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]propanedioic acid;tungsten has a molecular weight of 597.92 g/mol, XLogP of 0.51, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]propanedioic acid;tungsten is sourced from PubChem (CID 22081020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).