3H-1,3-benzothiazole-2-thione;triphenyl phosphite

C25H20NO3PS2 — CID 174978649

IUPAC3H-1,3-benzothiazole-2-thione;triphenyl phosphite
SMILESS=c1[nH]c2ccccc2s1.c1ccc(OP(Oc2ccccc2)Oc2ccccc2)cc1
InChIInChI=1S/C18H15O3P.C7H5NS2/c1-4-10-16(11-5-1)19-22(20-17-12-6-2-7-13-17)21-18-14-8-3-9-15-18;9-7-8-5-3-1-2-4-6(5)10-7/h1-15H;1-4H,(H,8,9)
InChIKeyRGPXFEQQTBQBDA-UHFFFAOYSA-N
MW477.55 g/mol
LogP8.41
Rot. Bonds6

About 3H-1,3-benzothiazole-2-thione;triphenyl phosphite

3H-1,3-benzothiazole-2-thione;triphenyl phosphite (PubChem CID 174978649) has the molecular formula C25H20NO3PS2 and a molecular weight of 477.55 g/mol. Its IUPAC name is 3H-1,3-benzothiazole-2-thione;triphenyl phosphite.

Molecular Properties

Compound Name3H-1,3-benzothiazole-2-thione;triphenyl phosphite
PubChem CID174978649
Molecular FormulaC25H20NO3PS2
Molecular Weight477.55 g/mol
Exact Mass477.06
IUPAC Name3H-1,3-benzothiazole-2-thione;triphenyl phosphite
SMILESS=c1[nH]c2ccccc2s1.c1ccc(OP(Oc2ccccc2)Oc2ccccc2)cc1
InChIInChI=1S/C18H15O3P.C7H5NS2/c1-4-10-16(11-5-1)19-22(20-17-12-6-2-7-13-17)21-18-14-8-3-9-15-18;9-7-8-5-3-1-2-4-6(5)10-7/h1-15H;1-4H,(H,8,9)
InChIKeyRGPXFEQQTBQBDA-UHFFFAOYSA-N
XLogP8.41
TPSA43.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.55
LogP ≤ 58.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3H-1,3-benzothiazole-2-thione azide
CID 157106263
3H-1,3-benzothiazole-2-thione;1,3,4-thiadiazolidine-2,5-dithione
CID 69329995
6-phenyl-3H-1,3-benzothiazole-2-thione
CID 22057660
3H-1,3-benzothiazole-2-thione;imidazolidine-2-thione
CID 88526850
3H-1,3-benzothiazole-2-thione;2-methyl-1-(2-methylpropoxy)propane
CID 138698492
tri(113C)cyclohexatrienyl phosphite
CID 101432390
triphenyl phosphite
CID 7540
sodium;2-aminoethanol;3H-1,3-benzothiazole-2-thione
CID 139594286
3H-1,3-benzothiazole-2-thione;propane-2-sulfonic acid
CID 88673041
3H-1,3-benzothiazole-2-thione;thiadiazole
CID 162210790
6-methoxy-3H-1,3-benzothiazole-2-thione
CID 11401345
3H-1,3-benzothiazole-2-thione;hexan-1-amine
CID 160864917

Frequently Asked Questions

What is the IUPAC name of 3H-1,3-benzothiazole-2-thione;triphenyl phosphite?
The IUPAC name of 3H-1,3-benzothiazole-2-thione;triphenyl phosphite (CID 174978649) is 3H-1,3-benzothiazole-2-thione;triphenyl phosphite.
What is the SMILES notation for 3H-1,3-benzothiazole-2-thione;triphenyl phosphite?
The canonical SMILES for 3H-1,3-benzothiazole-2-thione;triphenyl phosphite is S=c1[nH]c2ccccc2s1.c1ccc(OP(Oc2ccccc2)Oc2ccccc2)cc1.
What is the InChIKey of 3H-1,3-benzothiazole-2-thione;triphenyl phosphite?
The InChIKey is RGPXFEQQTBQBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15O3P.C7H5NS2/c1-4-10-16(11-5-1)19-22(20-17-12-6-2-7-13-17)21-18-14-8-3-9-15-18;9-7-8-5-3-1-2-4-6(5)10-7/h1-15H;1-4H,(H,8,9).
What are the key properties of 3H-1,3-benzothiazole-2-thione;triphenyl phosphite?
3H-1,3-benzothiazole-2-thione;triphenyl phosphite has a molecular weight of 477.55 g/mol, XLogP of 8.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-1,3-benzothiazole-2-thione;triphenyl phosphite is sourced from PubChem (CID 174978649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).