N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-6-methyl-1,3-benzothiazol-2-amine

C19H22N3O5PS — CID 3875715

IUPACN-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-6-methyl-1,3-benzothiazol-2-amine
SMILESCCOP(=O)(OCC)C(Nc1nc2ccc(C)cc2s1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H22N3O5PS/c1-4-26-28(25,27-5-2)18(14-7-9-15(10-8-14)22(23)24)21-19-20-16-11-6-13(3)12-17(16)29-19/h6-12,18H,4-5H2,1-3H3,(H,20,21)
InChIKeyRJAQLCSNIRNCOD-UHFFFAOYSA-N
MW435.44 g/mol
LogP5.89
Rot. Bonds9

About N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-6-methyl-1,3-benzothiazol-2-amine

N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-6-methyl-1,3-benzothiazol-2-amine (PubChem CID 3875715) has the molecular formula C19H22N3O5PS and a molecular weight of 435.44 g/mol. Its IUPAC name is N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-6-methyl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-6-methyl-1,3-benzothiazol-2-amine
PubChem CID3875715
Molecular FormulaC19H22N3O5PS
Molecular Weight435.44 g/mol
Exact Mass435.10
IUPAC NameN-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-6-methyl-1,3-benzothiazol-2-amine
SMILESCCOP(=O)(OCC)C(Nc1nc2ccc(C)cc2s1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H22N3O5PS/c1-4-26-28(25,27-5-2)18(14-7-9-15(10-8-14)22(23)24)21-19-20-16-11-6-13(3)12-17(16)29-19/h6-12,18H,4-5H2,1-3H3,(H,20,21)
InChIKeyRJAQLCSNIRNCOD-UHFFFAOYSA-N
XLogP5.89
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.44
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[diethoxyphosphoryl-(4-methylphenyl)methyl]-1,3-benzothiazol-2-amine
CID 102493388
4-[diethoxyphosphoryl-(4-nitroanilino)methyl]-N,N-dimethylaniline
CID 21210794
N-(1-methoxybutan-2-yl)-6-methyl-1,3-benzothiazol-2-amine
CID 79143101
1-[(1S)-1-diethoxyphosphorylethyl]-4-nitrobenzene
CID 87339294
N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-2-methoxyaniline
CID 71740411
[4-[(R)-diethoxyphosphoryl-(4-nitroanilino)methyl]phenyl]boronic acid
CID 139062430
N-[diethoxyphosphoryl-(4-piperidin-1-ylphenyl)methyl]-4-nitroaniline
CID 53492936
ethyl 2-[(4-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 1144074
N-(3-ethylpentan-2-yl)-6-methyl-1,3-benzothiazol-2-amine
CID 79143180
CID 71477733
CID 71477733
N,N-diethyl-4-[1-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]benzenesulfonamide
CID 56575485
methyl 5-[diethoxyphosphoryl-[(5-methoxy-1,3-benzothiazol-2-yl)amino]methyl]-2-hydroxybenzoate
CID 71519733

Frequently Asked Questions

What is the IUPAC name of N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-6-methyl-1,3-benzothiazol-2-amine?
The IUPAC name of N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-6-methyl-1,3-benzothiazol-2-amine (CID 3875715) is N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-6-methyl-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-6-methyl-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-6-methyl-1,3-benzothiazol-2-amine is CCOP(=O)(OCC)C(Nc1nc2ccc(C)cc2s1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-6-methyl-1,3-benzothiazol-2-amine?
The InChIKey is RJAQLCSNIRNCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N3O5PS/c1-4-26-28(25,27-5-2)18(14-7-9-15(10-8-14)22(23)24)21-19-20-16-11-6-13(3)12-17(16)29-19/h6-12,18H,4-5H2,1-3H3,(H,20,21).
What are the key properties of N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-6-methyl-1,3-benzothiazol-2-amine?
N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-6-methyl-1,3-benzothiazol-2-amine has a molecular weight of 435.44 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-6-methyl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 3875715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).