disodium;N-(diphosphonatomethyl)-1,3-benzothiazol-2-amine

C8H6N2Na2O6P2S-2 — CID 19992041

IUPACdisodium;N-(diphosphonatomethyl)-1,3-benzothiazol-2-amine
SMILESO=P([O-])([O-])C(Nc1nc2ccccc2s1)P(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C8H10N2O6P2S.2Na/c11-17(12,13)8(18(14,15)16)10-7-9-5-3-1-2-4-6(5)19-7;;/h1-4,8H,(H,9,10)(H2,11,12,13)(H2,14,15,16);;/q;2*+1/p-4
InChIKeyQSLBZJWWNAWRJZ-UHFFFAOYSA-J
MW366.14 g/mol
LogP-7.17
Rot. Bonds4

About disodium;N-(diphosphonatomethyl)-1,3-benzothiazol-2-amine

disodium;N-(diphosphonatomethyl)-1,3-benzothiazol-2-amine (PubChem CID 19992041) has the molecular formula C8H6N2Na2O6P2S-2 and a molecular weight of 366.14 g/mol. Its IUPAC name is disodium;N-(diphosphonatomethyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Namedisodium;N-(diphosphonatomethyl)-1,3-benzothiazol-2-amine
PubChem CID19992041
Molecular FormulaC8H6N2Na2O6P2S-2
Molecular Weight366.14 g/mol
Exact Mass365.92
IUPAC Namedisodium;N-(diphosphonatomethyl)-1,3-benzothiazol-2-amine
SMILESO=P([O-])([O-])C(Nc1nc2ccccc2s1)P(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C8H10N2O6P2S.2Na/c11-17(12,13)8(18(14,15)16)10-7-9-5-3-1-2-4-6(5)19-7;;/h1-4,8H,(H,9,10)(H2,11,12,13)(H2,14,15,16);;/q;2*+1/p-4
InChIKeyQSLBZJWWNAWRJZ-UHFFFAOYSA-J
XLogP-7.17
TPSA151.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.14
LogP ≤ 5-7.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

disodium;1-(1,3-benzothiazol-2-yl)-3-phosphonatourea
CID 44653892
N-[(1S)-1-phenylethyl]-1,3-benzothiazol-2-amine
CID 28533165
(1R)-1-(1,3-benzothiazol-2-ylamino)-2,2,2-trichloroethanol
CID 779271
N-butan-2-yl-1,3-benzothiazol-2-amine
CID 591708
N-(4-methylpentan-2-yl)-1,3-benzothiazol-2-amine
CID 43372307
2-[(1,3-benzothiazol-2-ylamino)-phenylmethyl]phenol
CID 135029307
methyl (2S)-2-(1,3-benzothiazol-2-ylamino)propanoate
CID 6991162
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
2-(1,3-benzothiazol-2-ylamino)-3-methylbutan-1-ol
CID 79246244
N-(1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 86264452
(2S)-2-(1,3-benzothiazol-2-ylamino)-3-phenylpropanoic acid;hydrochloride
CID 86747677
N-[diethoxyphosphoryl-(4-methylphenyl)methyl]-1,3-benzothiazol-2-amine
CID 102493388

Frequently Asked Questions

What is the IUPAC name of disodium;N-(diphosphonatomethyl)-1,3-benzothiazol-2-amine?
The IUPAC name of disodium;N-(diphosphonatomethyl)-1,3-benzothiazol-2-amine (CID 19992041) is disodium;N-(diphosphonatomethyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for disodium;N-(diphosphonatomethyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for disodium;N-(diphosphonatomethyl)-1,3-benzothiazol-2-amine is O=P([O-])([O-])C(Nc1nc2ccccc2s1)P(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;N-(diphosphonatomethyl)-1,3-benzothiazol-2-amine?
The InChIKey is QSLBZJWWNAWRJZ-UHFFFAOYSA-J. The full InChI is InChI=1S/C8H10N2O6P2S.2Na/c11-17(12,13)8(18(14,15)16)10-7-9-5-3-1-2-4-6(5)19-7;;/h1-4,8H,(H,9,10)(H2,11,12,13)(H2,14,15,16);;/q;2*+1/p-4.
What are the key properties of disodium;N-(diphosphonatomethyl)-1,3-benzothiazol-2-amine?
disodium;N-(diphosphonatomethyl)-1,3-benzothiazol-2-amine has a molecular weight of 366.14 g/mol, XLogP of -7.17, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;N-(diphosphonatomethyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 19992041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).