(1R)-1-(1,3-benzothiazol-2-yl)-1-phenylbut-3-en-1-ol

C17H15NOS — CID 10945888

IUPAC(1R)-1-(1,3-benzothiazol-2-yl)-1-phenylbut-3-en-1-ol
SMILESC=CC[C@@](O)(c1ccccc1)c1nc2ccccc2s1
InChIInChI=1S/C17H15NOS/c1-2-12-17(19,13-8-4-3-5-9-13)16-18-14-10-6-7-11-15(14)20-16/h2-11,19H,1,12H2/t17-/m1/s1
InChIKeyIXTOIIMAEFDTPF-QGZVFWFLSA-N
MW281.38 g/mol
LogP4.11
Rot. Bonds4

About (1R)-1-(1,3-benzothiazol-2-yl)-1-phenylbut-3-en-1-ol

(1R)-1-(1,3-benzothiazol-2-yl)-1-phenylbut-3-en-1-ol (PubChem CID 10945888) has the molecular formula C17H15NOS and a molecular weight of 281.38 g/mol. Its IUPAC name is (1R)-1-(1,3-benzothiazol-2-yl)-1-phenylbut-3-en-1-ol.

Molecular Properties

Compound Name(1R)-1-(1,3-benzothiazol-2-yl)-1-phenylbut-3-en-1-ol
PubChem CID10945888
Molecular FormulaC17H15NOS
Molecular Weight281.38 g/mol
Exact Mass281.09
IUPAC Name(1R)-1-(1,3-benzothiazol-2-yl)-1-phenylbut-3-en-1-ol
SMILESC=CC[C@@](O)(c1ccccc1)c1nc2ccccc2s1
InChIInChI=1S/C17H15NOS/c1-2-12-17(19,13-8-4-3-5-9-13)16-18-14-10-6-7-11-15(14)20-16/h2-11,19H,1,12H2/t17-/m1/s1
InChIKeyIXTOIIMAEFDTPF-QGZVFWFLSA-N
XLogP4.11
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(1,3-benzothiazol-2-yl)-1-phenylbut-3-en-1-ol?
The IUPAC name of (1R)-1-(1,3-benzothiazol-2-yl)-1-phenylbut-3-en-1-ol (CID 10945888) is (1R)-1-(1,3-benzothiazol-2-yl)-1-phenylbut-3-en-1-ol.
What is the SMILES notation for (1R)-1-(1,3-benzothiazol-2-yl)-1-phenylbut-3-en-1-ol?
The canonical SMILES for (1R)-1-(1,3-benzothiazol-2-yl)-1-phenylbut-3-en-1-ol is C=CC[C@@](O)(c1ccccc1)c1nc2ccccc2s1.
What is the InChIKey of (1R)-1-(1,3-benzothiazol-2-yl)-1-phenylbut-3-en-1-ol?
The InChIKey is IXTOIIMAEFDTPF-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H15NOS/c1-2-12-17(19,13-8-4-3-5-9-13)16-18-14-10-6-7-11-15(14)20-16/h2-11,19H,1,12H2/t17-/m1/s1.
What are the key properties of (1R)-1-(1,3-benzothiazol-2-yl)-1-phenylbut-3-en-1-ol?
(1R)-1-(1,3-benzothiazol-2-yl)-1-phenylbut-3-en-1-ol has a molecular weight of 281.38 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(1,3-benzothiazol-2-yl)-1-phenylbut-3-en-1-ol is sourced from PubChem (CID 10945888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).