N-[methyl(phenoxy)phosphoryl]-1,3-benzothiazol-2-amine

C14H13N2O2PS — CID 71395207

IUPACN-[methyl(phenoxy)phosphoryl]-1,3-benzothiazol-2-amine
SMILESCP(=O)(Nc1nc2ccccc2s1)Oc1ccccc1
InChIInChI=1S/C14H13N2O2PS/c1-19(17,18-11-7-3-2-4-8-11)16-14-15-12-9-5-6-10-13(12)20-14/h2-10H,1H3,(H,15,16,17)
InChIKeyXSZAMQBNPQNNJR-UHFFFAOYSA-N
MW304.31 g/mol
LogP4.61
Rot. Bonds4

About N-[methyl(phenoxy)phosphoryl]-1,3-benzothiazol-2-amine

N-[methyl(phenoxy)phosphoryl]-1,3-benzothiazol-2-amine (PubChem CID 71395207) has the molecular formula C14H13N2O2PS and a molecular weight of 304.31 g/mol. Its IUPAC name is N-[methyl(phenoxy)phosphoryl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[methyl(phenoxy)phosphoryl]-1,3-benzothiazol-2-amine
PubChem CID71395207
Molecular FormulaC14H13N2O2PS
Molecular Weight304.31 g/mol
Exact Mass304.04
IUPAC NameN-[methyl(phenoxy)phosphoryl]-1,3-benzothiazol-2-amine
SMILESCP(=O)(Nc1nc2ccccc2s1)Oc1ccccc1
InChIInChI=1S/C14H13N2O2PS/c1-19(17,18-11-7-3-2-4-8-11)16-14-15-12-9-5-6-10-13(12)20-14/h2-10H,1H3,(H,15,16,17)
InChIKeyXSZAMQBNPQNNJR-UHFFFAOYSA-N
XLogP4.61
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[methyl-[[methyl(phenoxy)phosphoryl]amino]phosphoryl]oxybenzene
CID 11865181
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl] acetate
CID 2933835
N-[(1S)-1-phenylethyl]-1,3-benzothiazol-2-amine
CID 28533165
disodium;N-(diphosphonatomethyl)-1,3-benzothiazol-2-amine
CID 19992041
2-(1,3-benzothiazol-2-ylamino)-5-methoxypentanoic acid
CID 81078689
N'-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenoxy)acetohydrazide
CID 920195
N-(6-chloro-4-phenoxy-2-pyridinyl)-1,3-benzothiazol-2-amine
CID 118642006
N-tert-butyl-1,3-benzothiazol-2-amine;ethane
CID 157105322
N-benzyl-1,3-benzothiazol-2-amine
CID 617555
1-(1,3-benzothiazol-2-yl)-3-(trideuteriomethyl)urea
CID 163322182
N-(1,3-benzothiazol-2-yl)ethanesulfonamide
CID 1228177

Frequently Asked Questions

What is the IUPAC name of N-[methyl(phenoxy)phosphoryl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[methyl(phenoxy)phosphoryl]-1,3-benzothiazol-2-amine (CID 71395207) is N-[methyl(phenoxy)phosphoryl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[methyl(phenoxy)phosphoryl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[methyl(phenoxy)phosphoryl]-1,3-benzothiazol-2-amine is CP(=O)(Nc1nc2ccccc2s1)Oc1ccccc1.
What is the InChIKey of N-[methyl(phenoxy)phosphoryl]-1,3-benzothiazol-2-amine?
The InChIKey is XSZAMQBNPQNNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N2O2PS/c1-19(17,18-11-7-3-2-4-8-11)16-14-15-12-9-5-6-10-13(12)20-14/h2-10H,1H3,(H,15,16,17).
What are the key properties of N-[methyl(phenoxy)phosphoryl]-1,3-benzothiazol-2-amine?
N-[methyl(phenoxy)phosphoryl]-1,3-benzothiazol-2-amine has a molecular weight of 304.31 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[methyl(phenoxy)phosphoryl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 71395207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).