2-[(3R)-3-ethyl-5-phenylpent-1-en-3-yl]-1,3-benzothiazole

C20H21NS — CID 132838792

IUPAC2-[(3R)-3-ethyl-5-phenylpent-1-en-3-yl]-1,3-benzothiazole
SMILESC=C[C@@](CC)(CCc1ccccc1)c1nc2ccccc2s1
InChIInChI=1S/C20H21NS/c1-3-20(4-2,15-14-16-10-6-5-7-11-16)19-21-17-12-8-9-13-18(17)22-19/h3,5-13H,1,4,14-15H2,2H3/t20-/m1/s1
InChIKeyPYMKUNCJJYHSTH-HXUWFJFHSA-N
MW307.46 g/mol
LogP5.76
Rot. Bonds6

About 2-[(3R)-3-ethyl-5-phenylpent-1-en-3-yl]-1,3-benzothiazole

2-[(3R)-3-ethyl-5-phenylpent-1-en-3-yl]-1,3-benzothiazole (PubChem CID 132838792) has the molecular formula C20H21NS and a molecular weight of 307.46 g/mol. Its IUPAC name is 2-[(3R)-3-ethyl-5-phenylpent-1-en-3-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(3R)-3-ethyl-5-phenylpent-1-en-3-yl]-1,3-benzothiazole
PubChem CID132838792
Molecular FormulaC20H21NS
Molecular Weight307.46 g/mol
Exact Mass307.14
IUPAC Name2-[(3R)-3-ethyl-5-phenylpent-1-en-3-yl]-1,3-benzothiazole
SMILESC=C[C@@](CC)(CCc1ccccc1)c1nc2ccccc2s1
InChIInChI=1S/C20H21NS/c1-3-20(4-2,15-14-16-10-6-5-7-11-16)19-21-17-12-8-9-13-18(17)22-19/h3,5-13H,1,4,14-15H2,2H3/t20-/m1/s1
InChIKeyPYMKUNCJJYHSTH-HXUWFJFHSA-N
XLogP5.76
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.46
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(3S)-3-methylhept-1-en-3-yl]-1,3-benzothiazole
CID 122202776
2-[2-(1,3-benzothiazol-2-yl)propan-2-yl]-1,3-benzothiazole
CID 11781873
3-(1,3-benzothiazol-2-yl)-3-methylbutan-1-amine
CID 116999892
1-(1,3-benzothiazol-2-yl)-1-(4-bromophenyl)pent-4-en-1-ol
CID 175437301
2-(4,4-dimethylpentyl)-1,3-benzothiazole
CID 129255452
2-tert-butyl-1,3-benzothiazole;bis(carbamothioic S-acid);propanoic acid
CID 173410321
N-butyl-N-(2-phenylethyl)-1,3-benzothiazol-2-amine
CID 141167970
2-[(3E,5Z)-octa-1,3,5-trien-4-yl]-1,3-benzothiazole
CID 89265111
5-(1,3-benzothiazol-2-yl)pentan-1-amine;ethenamine
CID 145133826
2-(4-ethylphenyl)-1,3-benzothiazole
CID 17307932
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
2,2-diethyl-4-phenylbutanenitrile
CID 82138721

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-ethyl-5-phenylpent-1-en-3-yl]-1,3-benzothiazole?
The IUPAC name of 2-[(3R)-3-ethyl-5-phenylpent-1-en-3-yl]-1,3-benzothiazole (CID 132838792) is 2-[(3R)-3-ethyl-5-phenylpent-1-en-3-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(3R)-3-ethyl-5-phenylpent-1-en-3-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[(3R)-3-ethyl-5-phenylpent-1-en-3-yl]-1,3-benzothiazole is C=C[C@@](CC)(CCc1ccccc1)c1nc2ccccc2s1.
What is the InChIKey of 2-[(3R)-3-ethyl-5-phenylpent-1-en-3-yl]-1,3-benzothiazole?
The InChIKey is PYMKUNCJJYHSTH-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H21NS/c1-3-20(4-2,15-14-16-10-6-5-7-11-16)19-21-17-12-8-9-13-18(17)22-19/h3,5-13H,1,4,14-15H2,2H3/t20-/m1/s1.
What are the key properties of 2-[(3R)-3-ethyl-5-phenylpent-1-en-3-yl]-1,3-benzothiazole?
2-[(3R)-3-ethyl-5-phenylpent-1-en-3-yl]-1,3-benzothiazole has a molecular weight of 307.46 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-ethyl-5-phenylpent-1-en-3-yl]-1,3-benzothiazole is sourced from PubChem (CID 132838792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).