disodium;1-(1,3-benzothiazol-2-yl)-3-phosphonatourea

C8H6N3Na2O4PS — CID 44653892

IUPACdisodium;1-(1,3-benzothiazol-2-yl)-3-phosphonatourea
SMILESO=C(Nc1nc2ccccc2s1)NP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C8H8N3O4PS.2Na/c12-7(11-16(13,14)15)10-8-9-5-3-1-2-4-6(5)17-8;;/h1-4H,(H4,9,10,11,12,13,14,15);;/q;2*+1/p-2
InChIKeyZEINFNYQFOPMIO-UHFFFAOYSA-L
MW317.17 g/mol
LogP-5.75
Rot. Bonds2

About disodium;1-(1,3-benzothiazol-2-yl)-3-phosphonatourea

disodium;1-(1,3-benzothiazol-2-yl)-3-phosphonatourea (PubChem CID 44653892) has the molecular formula C8H6N3Na2O4PS and a molecular weight of 317.17 g/mol. Its IUPAC name is disodium;1-(1,3-benzothiazol-2-yl)-3-phosphonatourea.

Molecular Properties

Compound Namedisodium;1-(1,3-benzothiazol-2-yl)-3-phosphonatourea
PubChem CID44653892
Molecular FormulaC8H6N3Na2O4PS
Molecular Weight317.17 g/mol
Exact Mass316.96
IUPAC Namedisodium;1-(1,3-benzothiazol-2-yl)-3-phosphonatourea
SMILESO=C(Nc1nc2ccccc2s1)NP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C8H8N3O4PS.2Na/c12-7(11-16(13,14)15)10-8-9-5-3-1-2-4-6(5)17-8;;/h1-4H,(H4,9,10,11,12,13,14,15);;/q;2*+1/p-2
InChIKeyZEINFNYQFOPMIO-UHFFFAOYSA-L
XLogP-5.75
TPSA117.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 5-5.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
1-(1,3-benzothiazol-2-yl)-3-methylurea;molecular hydrogen
CID 143832534
N-(1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 86264452
1-(1,3-benzothiazol-2-yl)-3-(trideuteriomethyl)urea
CID 163322182
disodium;N-(diphosphonatomethyl)-1,3-benzothiazol-2-amine
CID 19992041
1-(1,3-benzothiazol-2-yl)-3-pyridin-2-ylurea
CID 110491805
3-amino-N-(1,3-benzothiazol-2-yl)-3-sulfanylidenepropanamide
CID 43120469
2-(1,3-benzothiazol-2-ylcarbamoylamino)benzoic acid
CID 165368088
2-(1,3-benzothiazol-2-ylcarbamoylamino)-2-methylpropanoic acid
CID 61264574
1-N,4-N-bis(1,3-benzothiazol-2-yl)cyclohexane-1,4-dicarboxamide
CID 171722456
2-amino-N-(1,3-benzothiazol-2-yl)benzamide
CID 828314
1-(1,3-benzothiazol-2-yl)-3-cycloheptylurea
CID 30264876

Frequently Asked Questions

What is the IUPAC name of disodium;1-(1,3-benzothiazol-2-yl)-3-phosphonatourea?
The IUPAC name of disodium;1-(1,3-benzothiazol-2-yl)-3-phosphonatourea (CID 44653892) is disodium;1-(1,3-benzothiazol-2-yl)-3-phosphonatourea.
What is the SMILES notation for disodium;1-(1,3-benzothiazol-2-yl)-3-phosphonatourea?
The canonical SMILES for disodium;1-(1,3-benzothiazol-2-yl)-3-phosphonatourea is O=C(Nc1nc2ccccc2s1)NP(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;1-(1,3-benzothiazol-2-yl)-3-phosphonatourea?
The InChIKey is ZEINFNYQFOPMIO-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H8N3O4PS.2Na/c12-7(11-16(13,14)15)10-8-9-5-3-1-2-4-6(5)17-8;;/h1-4H,(H4,9,10,11,12,13,14,15);;/q;2*+1/p-2.
What are the key properties of disodium;1-(1,3-benzothiazol-2-yl)-3-phosphonatourea?
disodium;1-(1,3-benzothiazol-2-yl)-3-phosphonatourea has a molecular weight of 317.17 g/mol, XLogP of -5.75, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;1-(1,3-benzothiazol-2-yl)-3-phosphonatourea is sourced from PubChem (CID 44653892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).