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

C19H23N2O3PS — CID 102493388

IUPACN-[diethoxyphosphoryl-(4-methylphenyl)methyl]-1,3-benzothiazol-2-amine
SMILESCCOP(=O)(OCC)C(Nc1nc2ccccc2s1)c1ccc(C)cc1
InChIInChI=1S/C19H23N2O3PS/c1-4-23-25(22,24-5-2)18(15-12-10-14(3)11-13-15)21-19-20-16-8-6-7-9-17(16)26-19/h6-13,18H,4-5H2,1-3H3,(H,20,21)
InChIKeyLPIXVUONTRTOEG-UHFFFAOYSA-N
MW390.45 g/mol
LogP5.98
Rot. Bonds8

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

N-[diethoxyphosphoryl-(4-methylphenyl)methyl]-1,3-benzothiazol-2-amine (PubChem CID 102493388) has the molecular formula C19H23N2O3PS and a molecular weight of 390.45 g/mol. Its IUPAC name is N-[diethoxyphosphoryl-(4-methylphenyl)methyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[diethoxyphosphoryl-(4-methylphenyl)methyl]-1,3-benzothiazol-2-amine
PubChem CID102493388
Molecular FormulaC19H23N2O3PS
Molecular Weight390.45 g/mol
Exact Mass390.12
IUPAC NameN-[diethoxyphosphoryl-(4-methylphenyl)methyl]-1,3-benzothiazol-2-amine
SMILESCCOP(=O)(OCC)C(Nc1nc2ccccc2s1)c1ccc(C)cc1
InChIInChI=1S/C19H23N2O3PS/c1-4-23-25(22,24-5-2)18(15-12-10-14(3)11-13-15)21-19-20-16-8-6-7-9-17(16)26-19/h6-13,18H,4-5H2,1-3H3,(H,20,21)
InChIKeyLPIXVUONTRTOEG-UHFFFAOYSA-N
XLogP5.98
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.45
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 71477733
CID 71477733
N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-6-methyl-1,3-benzothiazol-2-amine
CID 3875715
N-[diethoxyphosphoryl-(4-methylphenyl)methyl]-2-methylaniline
CID 102378436
N-[dipropoxyphosphoryl-[4-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-benzothiazol-2-amine
CID 101447054
methyl 5-[diethoxyphosphoryl-[(5-methoxy-1,3-benzothiazol-2-yl)amino]methyl]-2-hydroxybenzoate
CID 71519733
N-butan-2-yl-1,3-benzothiazol-2-amine
CID 591708
2-(1,3-benzothiazol-2-ylamino)-1-(4-methylphenyl)-2-oxoethanesulfonic acid
CID 162657138
3-acetamido-N-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)propanamide
CID 51309529
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
ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-2-(4-methylphenyl)acetate
CID 54064077

Frequently Asked Questions

What is the IUPAC name of N-[diethoxyphosphoryl-(4-methylphenyl)methyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[diethoxyphosphoryl-(4-methylphenyl)methyl]-1,3-benzothiazol-2-amine (CID 102493388) is N-[diethoxyphosphoryl-(4-methylphenyl)methyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[diethoxyphosphoryl-(4-methylphenyl)methyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[diethoxyphosphoryl-(4-methylphenyl)methyl]-1,3-benzothiazol-2-amine is CCOP(=O)(OCC)C(Nc1nc2ccccc2s1)c1ccc(C)cc1.
What is the InChIKey of N-[diethoxyphosphoryl-(4-methylphenyl)methyl]-1,3-benzothiazol-2-amine?
The InChIKey is LPIXVUONTRTOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N2O3PS/c1-4-23-25(22,24-5-2)18(15-12-10-14(3)11-13-15)21-19-20-16-8-6-7-9-17(16)26-19/h6-13,18H,4-5H2,1-3H3,(H,20,21).
What are the key properties of N-[diethoxyphosphoryl-(4-methylphenyl)methyl]-1,3-benzothiazol-2-amine?
N-[diethoxyphosphoryl-(4-methylphenyl)methyl]-1,3-benzothiazol-2-amine has a molecular weight of 390.45 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[diethoxyphosphoryl-(4-methylphenyl)methyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 102493388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).