2-[(2R)-2-(phenylmethoxymethyl)but-3-enyl]-1,3-benzothiazole

C19H19NOS — CID 163319839

IUPAC2-[(2R)-2-(phenylmethoxymethyl)but-3-enyl]-1,3-benzothiazole
SMILESC=C[C@H](COCc1ccccc1)Cc1nc2ccccc2s1
InChIInChI=1S/C19H19NOS/c1-2-15(13-21-14-16-8-4-3-5-9-16)12-19-20-17-10-6-7-11-18(17)22-19/h2-11,15H,1,12-14H2/t15-/m0/s1
InChIKeyATRXKCJNBKYBMF-HNNXBMFYSA-N
MW309.43 g/mol
LogP4.86
Rot. Bonds7

About 2-[(2R)-2-(phenylmethoxymethyl)but-3-enyl]-1,3-benzothiazole

2-[(2R)-2-(phenylmethoxymethyl)but-3-enyl]-1,3-benzothiazole (PubChem CID 163319839) has the molecular formula C19H19NOS and a molecular weight of 309.43 g/mol. Its IUPAC name is 2-[(2R)-2-(phenylmethoxymethyl)but-3-enyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(2R)-2-(phenylmethoxymethyl)but-3-enyl]-1,3-benzothiazole
PubChem CID163319839
Molecular FormulaC19H19NOS
Molecular Weight309.43 g/mol
Exact Mass309.12
IUPAC Name2-[(2R)-2-(phenylmethoxymethyl)but-3-enyl]-1,3-benzothiazole
SMILESC=C[C@H](COCc1ccccc1)Cc1nc2ccccc2s1
InChIInChI=1S/C19H19NOS/c1-2-15(13-21-14-16-8-4-3-5-9-16)12-19-20-17-10-6-7-11-18(17)22-19/h2-11,15H,1,12-14H2/t15-/m0/s1
InChIKeyATRXKCJNBKYBMF-HNNXBMFYSA-N
XLogP4.86
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-phenylmethoxypropan-2-ylsulfanyl)-1,3-benzothiazole
CID 122379582
(2S)-2-(phenylmethoxymethyl)but-3-en-1-ol
CID 124630520
1-(1,3-benzothiazol-2-ylmethoxy)propan-2-ol
CID 45077749
2-(1,3-benzothiazol-2-yl)-1-phenylethanol
CID 15556945
[(2S)-2-ethenylhexoxy]methylbenzene
CID 50898080
(1S)-N-(1,3-benzothiazol-2-ylmethyl)-1,2-diphenylethanamine
CID 26629588
3-(1,3-benzothiazol-2-yl)-1-phenylpropane-1,2-diol
CID 103459476
1-(1,3-benzothiazol-2-yl)-3-methoxypropan-2-amine
CID 63197747
3-(1,3-benzothiazol-2-ylsulfonyl)-1,4-bis(phenylmethoxy)butan-2-ol
CID 46206407
2-(2-phenylbutyl)-1,3-benzothiazole
CID 56999152
3-(1,3-benzothiazol-2-yl)-2-phenylpropan-1-ol
CID 104632377
3-(1,3-benzothiazol-2-yl)-2-hydroxypropanal
CID 79819003

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(phenylmethoxymethyl)but-3-enyl]-1,3-benzothiazole?
The IUPAC name of 2-[(2R)-2-(phenylmethoxymethyl)but-3-enyl]-1,3-benzothiazole (CID 163319839) is 2-[(2R)-2-(phenylmethoxymethyl)but-3-enyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(2R)-2-(phenylmethoxymethyl)but-3-enyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(2R)-2-(phenylmethoxymethyl)but-3-enyl]-1,3-benzothiazole is C=C[C@H](COCc1ccccc1)Cc1nc2ccccc2s1.
What is the InChIKey of 2-[(2R)-2-(phenylmethoxymethyl)but-3-enyl]-1,3-benzothiazole?
The InChIKey is ATRXKCJNBKYBMF-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H19NOS/c1-2-15(13-21-14-16-8-4-3-5-9-16)12-19-20-17-10-6-7-11-18(17)22-19/h2-11,15H,1,12-14H2/t15-/m0/s1.
What are the key properties of 2-[(2R)-2-(phenylmethoxymethyl)but-3-enyl]-1,3-benzothiazole?
2-[(2R)-2-(phenylmethoxymethyl)but-3-enyl]-1,3-benzothiazole has a molecular weight of 309.43 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(phenylmethoxymethyl)but-3-enyl]-1,3-benzothiazole is sourced from PubChem (CID 163319839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).