5-hexyl-2-[(E)-prop-1-enyl]-1,3-benzothiazole

C16H21NS — CID 173058840

IUPAC5-hexyl-2-[(E)-prop-1-enyl]-1,3-benzothiazole
SMILESC/C=C/c1nc2cc(CCCCCC)ccc2s1
InChIInChI=1S/C16H21NS/c1-3-5-6-7-9-13-10-11-15-14(12-13)17-16(18-15)8-4-2/h4,8,10-12H,3,5-7,9H2,1-2H3/b8-4+
InChIKeyNYCCMLKJHNJHBA-XBXARRHUSA-N
MW259.42 g/mol
LogP5.45
Rot. Bonds6

About 5-hexyl-2-[(E)-prop-1-enyl]-1,3-benzothiazole

5-hexyl-2-[(E)-prop-1-enyl]-1,3-benzothiazole (PubChem CID 173058840) has the molecular formula C16H21NS and a molecular weight of 259.42 g/mol. Its IUPAC name is 5-hexyl-2-[(E)-prop-1-enyl]-1,3-benzothiazole.

Molecular Properties

Compound Name5-hexyl-2-[(E)-prop-1-enyl]-1,3-benzothiazole
PubChem CID173058840
Molecular FormulaC16H21NS
Molecular Weight259.42 g/mol
Exact Mass259.14
IUPAC Name5-hexyl-2-[(E)-prop-1-enyl]-1,3-benzothiazole
SMILESC/C=C/c1nc2cc(CCCCCC)ccc2s1
InChIInChI=1S/C16H21NS/c1-3-5-6-7-9-13-10-11-15-14(12-13)17-16(18-15)8-4-2/h4,8,10-12H,3,5-7,9H2,1-2H3/b8-4+
InChIKeyNYCCMLKJHNJHBA-XBXARRHUSA-N
XLogP5.45
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500259.42
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[(E)-2-(4-pentylphenyl)ethenyl]-2-[6-[(E)-2-(4-pentylphenyl)ethenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazole
CID 59171825
2-(4-decylphenyl)-6-octylquinoxaline
CID 59933390
1-butyl-4-nonylbenzene
CID 59545302
2-bromo-1-[(Z)-2-(2-bromo-4-pentylphenyl)ethenyl]-4-pentylbenzene
CID 134887709
1-methyl-4-octylbenzene
CID 11052746
5-hexyl-2,1-benzoxazole
CID 67428242
2-(4-methylphenyl)-5-(4-octylphenyl)thieno[3,2-b]thiophene
CID 130318443
3-hexylacridine
CID 21394642
7-[(E)-2-(4-hexylphenyl)ethenyl]-17-[(E)-2-(4-methylphenyl)ethenyl]-6,18-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,16,19-nonaene
CID 89302627
1-iodo-4-octadecylbenzene
CID 141122271
5-hexyl-2-(4-octylphenyl)-1,3-benzoxazole
CID 19021147
2,10-dioctylthioxantheno[3,2-b]thioxanthene-8,16-dione
CID 132505787

Frequently Asked Questions

What is the IUPAC name of 5-hexyl-2-[(E)-prop-1-enyl]-1,3-benzothiazole?
The IUPAC name of 5-hexyl-2-[(E)-prop-1-enyl]-1,3-benzothiazole (CID 173058840) is 5-hexyl-2-[(E)-prop-1-enyl]-1,3-benzothiazole.
What is the SMILES notation for 5-hexyl-2-[(E)-prop-1-enyl]-1,3-benzothiazole?
The canonical SMILES for 5-hexyl-2-[(E)-prop-1-enyl]-1,3-benzothiazole is C/C=C/c1nc2cc(CCCCCC)ccc2s1.
What is the InChIKey of 5-hexyl-2-[(E)-prop-1-enyl]-1,3-benzothiazole?
The InChIKey is NYCCMLKJHNJHBA-XBXARRHUSA-N. The full InChI is InChI=1S/C16H21NS/c1-3-5-6-7-9-13-10-11-15-14(12-13)17-16(18-15)8-4-2/h4,8,10-12H,3,5-7,9H2,1-2H3/b8-4+.
What are the key properties of 5-hexyl-2-[(E)-prop-1-enyl]-1,3-benzothiazole?
5-hexyl-2-[(E)-prop-1-enyl]-1,3-benzothiazole has a molecular weight of 259.42 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-2-[(E)-prop-1-enyl]-1,3-benzothiazole is sourced from PubChem (CID 173058840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).