1,3-benzothiazol-2-ylmethyl(diethoxy)phosphane

C12H16NO2PS — CID 118336965

IUPAC1,3-benzothiazol-2-ylmethyl(diethoxy)phosphane
SMILESCCOP(Cc1nc2ccccc2s1)OCC
InChIInChI=1S/C12H16NO2PS/c1-3-14-16(15-4-2)9-12-13-10-7-5-6-8-11(10)17-12/h5-8H,3-4,9H2,1-2H3
InChIKeyMHWSHONXOCOPKU-UHFFFAOYSA-N
MW269.31 g/mol
LogP4.18
Rot. Bonds6

About 1,3-benzothiazol-2-ylmethyl(diethoxy)phosphane

1,3-benzothiazol-2-ylmethyl(diethoxy)phosphane (PubChem CID 118336965) has the molecular formula C12H16NO2PS and a molecular weight of 269.31 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl(diethoxy)phosphane.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl(diethoxy)phosphane
PubChem CID118336965
Molecular FormulaC12H16NO2PS
Molecular Weight269.31 g/mol
Exact Mass269.06
IUPAC Name1,3-benzothiazol-2-ylmethyl(diethoxy)phosphane
SMILESCCOP(Cc1nc2ccccc2s1)OCC
InChIInChI=1S/C12H16NO2PS/c1-3-14-16(15-4-2)9-12-13-10-7-5-6-8-11(10)17-12/h5-8H,3-4,9H2,1-2H3
InChIKeyMHWSHONXOCOPKU-UHFFFAOYSA-N
XLogP4.18
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,3-benzothiazol-2-ylmethyl(diethoxy)phosphane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethyl-1,3-benzothiazole
CID 123878265
3-(1,3-benzothiazol-2-ylmethyl)pentan-3-amine
CID 79818843
3-(1,3-benzothiazol-2-yl)-1,1-diethoxypropan-2-ol
CID 79818770
2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943
1-(1,3-benzothiazol-2-yl)-3-ethoxy-2-methylpropan-2-ol
CID 113493284
lithium 2-propyl-1,3-benzothiazole
CID 134890790
2-(2-chlorobutyl)-1,3-benzothiazole
CID 63202547
N-(1,3-benzothiazol-2-ylmethyl)-2-ethoxyacetamide
CID 60657144
N-(1,3-benzothiazol-2-ylmethyl)-3-ethoxypropan-1-amine
CID 60672423
N-(1,3-benzothiazol-2-ylmethyl)-3-methylpentan-2-amine
CID 43204584
2-(2-phenylbutyl)-1,3-benzothiazole
CID 56999152
1-(1,3-benzothiazol-2-yl)-2-methylbutan-2-ol
CID 79819076

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl(diethoxy)phosphane?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl(diethoxy)phosphane (CID 118336965) is 1,3-benzothiazol-2-ylmethyl(diethoxy)phosphane.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl(diethoxy)phosphane?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl(diethoxy)phosphane is CCOP(Cc1nc2ccccc2s1)OCC.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl(diethoxy)phosphane?
The InChIKey is MHWSHONXOCOPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16NO2PS/c1-3-14-16(15-4-2)9-12-13-10-7-5-6-8-11(10)17-12/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 1,3-benzothiazol-2-ylmethyl(diethoxy)phosphane?
1,3-benzothiazol-2-ylmethyl(diethoxy)phosphane has a molecular weight of 269.31 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl(diethoxy)phosphane is sourced from PubChem (CID 118336965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).