2-(1,3-benzothiazol-2-ylsulfanyl)-1,1-diphenylpropan-1-ol

C22H19NOS2 — CID 4267801

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-1,1-diphenylpropan-1-ol
SMILESCC(Sc1nc2ccccc2s1)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H19NOS2/c1-16(25-21-23-19-14-8-9-15-20(19)26-21)22(24,17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-16,24H,1H3
InChIKeyQFOOCADYQLKEBE-UHFFFAOYSA-N
MW377.53 g/mol
LogP5.71
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylsulfanyl)-1,1-diphenylpropan-1-ol

2-(1,3-benzothiazol-2-ylsulfanyl)-1,1-diphenylpropan-1-ol (PubChem CID 4267801) has the molecular formula C22H19NOS2 and a molecular weight of 377.53 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-1,1-diphenylpropan-1-ol.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-1,1-diphenylpropan-1-ol
PubChem CID4267801
Molecular FormulaC22H19NOS2
Molecular Weight377.53 g/mol
Exact Mass377.09
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-1,1-diphenylpropan-1-ol
SMILESCC(Sc1nc2ccccc2s1)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H19NOS2/c1-16(25-21-23-19-14-8-9-15-20(19)26-21)22(24,17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-16,24H,1H3
InChIKeyQFOOCADYQLKEBE-UHFFFAOYSA-N
XLogP5.71
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2S)-but-3-yn-2-yl]sulfanyl-1,3-benzothiazole
CID 94044815
2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-1,3-benzothiazole
CID 73427431
3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylbutan-2-amine
CID 64613650
methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 7034825
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-1-ol
CID 66009891
2-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropan-1-amine
CID 62578110
2-(1,3-benzothiazol-2-ylsulfanyl)-2-phenylethanamine
CID 55017038
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(chloromethyl)butanedioic acid
CID 19772405
2-(1-phenylmethoxypropan-2-ylsulfanyl)-1,3-benzothiazole
CID 122379582
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid
CID 29417264
ethane;2-methylsulfanyl-1,3-benzothiazole
CID 143023766
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2R)-2-phenylpropyl]propanamide
CID 7756809

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1,1-diphenylpropan-1-ol?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1,1-diphenylpropan-1-ol (CID 4267801) is 2-(1,3-benzothiazol-2-ylsulfanyl)-1,1-diphenylpropan-1-ol.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-1,1-diphenylpropan-1-ol?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-1,1-diphenylpropan-1-ol is CC(Sc1nc2ccccc2s1)C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-1,1-diphenylpropan-1-ol?
The InChIKey is QFOOCADYQLKEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NOS2/c1-16(25-21-23-19-14-8-9-15-20(19)26-21)22(24,17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-16,24H,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-1,1-diphenylpropan-1-ol?
2-(1,3-benzothiazol-2-ylsulfanyl)-1,1-diphenylpropan-1-ol has a molecular weight of 377.53 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-1,1-diphenylpropan-1-ol is sourced from PubChem (CID 4267801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).