1,3-benzothiazol-2-ylsulfanyl-bis(2-phenylpropyl)-selanylidene-λ5-phosphane

C25H26NPS2Se — CID 102429166

IUPAC1,3-benzothiazol-2-ylsulfanyl-bis(2-phenylpropyl)-selanylidene-λ5-phosphane
SMILESCC(CP(=[Se])(CC(C)c1ccccc1)Sc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C25H26NPS2Se/c1-19(21-11-5-3-6-12-21)17-27(30,18-20(2)22-13-7-4-8-14-22)29-25-26-23-15-9-10-16-24(23)28-25/h3-16,19-20H,17-18H2,1-2H3
InChIKeyVXZGDJZRLKDKJU-UHFFFAOYSA-N
MW514.56 g/mol
LogP8.01
Rot. Bonds8

About 1,3-benzothiazol-2-ylsulfanyl-bis(2-phenylpropyl)-selanylidene-λ5-phosphane

1,3-benzothiazol-2-ylsulfanyl-bis(2-phenylpropyl)-selanylidene-λ5-phosphane (PubChem CID 102429166) has the molecular formula C25H26NPS2Se and a molecular weight of 514.56 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylsulfanyl-bis(2-phenylpropyl)-selanylidene-λ5-phosphane.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylsulfanyl-bis(2-phenylpropyl)-selanylidene-λ5-phosphane
PubChem CID102429166
Molecular FormulaC25H26NPS2Se
Molecular Weight514.56 g/mol
Exact Mass515.04
IUPAC Name1,3-benzothiazol-2-ylsulfanyl-bis(2-phenylpropyl)-selanylidene-λ5-phosphane
SMILESCC(CP(=[Se])(CC(C)c1ccccc1)Sc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C25H26NPS2Se/c1-19(21-11-5-3-6-12-21)17-27(30,18-20(2)22-13-7-4-8-14-22)29-25-26-23-15-9-10-16-24(23)28-25/h3-16,19-20H,17-18H2,1-2H3
InChIKeyVXZGDJZRLKDKJU-UHFFFAOYSA-N
XLogP8.01
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.56
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylsulfanyl-bis(2-phenylpropyl)-selanylidene-λ5-phosphane?
The IUPAC name of 1,3-benzothiazol-2-ylsulfanyl-bis(2-phenylpropyl)-selanylidene-λ5-phosphane (CID 102429166) is 1,3-benzothiazol-2-ylsulfanyl-bis(2-phenylpropyl)-selanylidene-λ5-phosphane.
What is the SMILES notation for 1,3-benzothiazol-2-ylsulfanyl-bis(2-phenylpropyl)-selanylidene-λ5-phosphane?
The canonical SMILES for 1,3-benzothiazol-2-ylsulfanyl-bis(2-phenylpropyl)-selanylidene-λ5-phosphane is CC(CP(=[Se])(CC(C)c1ccccc1)Sc1nc2ccccc2s1)c1ccccc1.
What is the InChIKey of 1,3-benzothiazol-2-ylsulfanyl-bis(2-phenylpropyl)-selanylidene-λ5-phosphane?
The InChIKey is VXZGDJZRLKDKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26NPS2Se/c1-19(21-11-5-3-6-12-21)17-27(30,18-20(2)22-13-7-4-8-14-22)29-25-26-23-15-9-10-16-24(23)28-25/h3-16,19-20H,17-18H2,1-2H3.
What are the key properties of 1,3-benzothiazol-2-ylsulfanyl-bis(2-phenylpropyl)-selanylidene-λ5-phosphane?
1,3-benzothiazol-2-ylsulfanyl-bis(2-phenylpropyl)-selanylidene-λ5-phosphane has a molecular weight of 514.56 g/mol, XLogP of 8.01, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylsulfanyl-bis(2-phenylpropyl)-selanylidene-λ5-phosphane is sourced from PubChem (CID 102429166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).