2-[(3S)-3-methylhept-1-en-3-yl]-1,3-benzothiazole

C15H19NS — CID 122202776

IUPAC2-[(3S)-3-methylhept-1-en-3-yl]-1,3-benzothiazole
SMILESC=C[C@](C)(CCCC)c1nc2ccccc2s1
InChIInChI=1S/C15H19NS/c1-4-6-11-15(3,5-2)14-16-12-9-7-8-10-13(12)17-14/h5,7-10H,2,4,6,11H2,1,3H3/t15-/m1/s1
InChIKeyPLPRWGZIOAJUAI-OAHLLOKOSA-N
MW245.39 g/mol
LogP4.93
Rot. Bonds5

About 2-[(3S)-3-methylhept-1-en-3-yl]-1,3-benzothiazole

2-[(3S)-3-methylhept-1-en-3-yl]-1,3-benzothiazole (PubChem CID 122202776) has the molecular formula C15H19NS and a molecular weight of 245.39 g/mol. Its IUPAC name is 2-[(3S)-3-methylhept-1-en-3-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(3S)-3-methylhept-1-en-3-yl]-1,3-benzothiazole
PubChem CID122202776
Molecular FormulaC15H19NS
Molecular Weight245.39 g/mol
Exact Mass245.12
IUPAC Name2-[(3S)-3-methylhept-1-en-3-yl]-1,3-benzothiazole
SMILESC=C[C@](C)(CCCC)c1nc2ccccc2s1
InChIInChI=1S/C15H19NS/c1-4-6-11-15(3,5-2)14-16-12-9-7-8-10-13(12)17-14/h5,7-10H,2,4,6,11H2,1,3H3/t15-/m1/s1
InChIKeyPLPRWGZIOAJUAI-OAHLLOKOSA-N
XLogP4.93
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 54.93
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-[2-(1,3-benzothiazol-2-yl)propan-2-yl]-1,3-benzothiazole
CID 11781873
2-[(3R)-3-ethyl-5-phenylpent-1-en-3-yl]-1,3-benzothiazole
CID 132838792
3-(1,3-benzothiazol-2-yl)-3-methylbutan-1-amine
CID 116999892
N-(1,3-benzothiazol-2-ylsulfanyl)-N,2-dimethylhexan-2-amine
CID 87210910
N-(1,3-benzothiazol-2-ylsulfanyl)-2-methylheptan-2-amine
CID 21196957
1-(1,3-benzothiazol-2-yl)pentan-1-one;formaldehyde
CID 143934756
2-(1,3-benzothiazol-2-yl)-2-methylbutanebis(thioic S-acid);bis(N,N-dibutylbutan-1-amine)
CID 173374825
1-(1,3-benzothiazol-2-yl)-1-(4-bromophenyl)pent-4-en-1-ol
CID 175437301
2-(1,3-benzothiazol-2-ylmethyl)-2-ethylhexan-1-ol
CID 104632367
2-(4,4-dimethylpentyl)-1,3-benzothiazole
CID 129255452
2-(1,3-benzothiazol-2-yl)-N-butylaniline
CID 83380537
2-tert-butyl-1,3-benzothiazole;bis(carbamothioic S-acid);propanoic acid
CID 173410321

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-methylhept-1-en-3-yl]-1,3-benzothiazole?
The IUPAC name of 2-[(3S)-3-methylhept-1-en-3-yl]-1,3-benzothiazole (CID 122202776) is 2-[(3S)-3-methylhept-1-en-3-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(3S)-3-methylhept-1-en-3-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[(3S)-3-methylhept-1-en-3-yl]-1,3-benzothiazole is C=C[C@](C)(CCCC)c1nc2ccccc2s1.
What is the InChIKey of 2-[(3S)-3-methylhept-1-en-3-yl]-1,3-benzothiazole?
The InChIKey is PLPRWGZIOAJUAI-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H19NS/c1-4-6-11-15(3,5-2)14-16-12-9-7-8-10-13(12)17-14/h5,7-10H,2,4,6,11H2,1,3H3/t15-/m1/s1.
What are the key properties of 2-[(3S)-3-methylhept-1-en-3-yl]-1,3-benzothiazole?
2-[(3S)-3-methylhept-1-en-3-yl]-1,3-benzothiazole has a molecular weight of 245.39 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-methylhept-1-en-3-yl]-1,3-benzothiazole is sourced from PubChem (CID 122202776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).