3-methyl-6-[(2E)-octa-2,7-dienoxy]-1,2-benzothiazole

C16H19NOS — CID 22446490

IUPAC3-methyl-6-[(2E)-octa-2,7-dienoxy]-1,2-benzothiazole
SMILESC=CCCC/C=C/COc1ccc2c(C)nsc2c1
InChIInChI=1S/C16H19NOS/c1-3-4-5-6-7-8-11-18-14-9-10-15-13(2)17-19-16(15)12-14/h3,7-10,12H,1,4-6,11H2,2H3/b8-7+
InChIKeyVQTQTEOJXXRCOZ-BQYQJAHWSA-N
MW273.40 g/mol
LogP4.90
Rot. Bonds7

About 3-methyl-6-[(2E)-octa-2,7-dienoxy]-1,2-benzothiazole

3-methyl-6-[(2E)-octa-2,7-dienoxy]-1,2-benzothiazole (PubChem CID 22446490) has the molecular formula C16H19NOS and a molecular weight of 273.40 g/mol. Its IUPAC name is 3-methyl-6-[(2E)-octa-2,7-dienoxy]-1,2-benzothiazole.

Molecular Properties

Compound Name3-methyl-6-[(2E)-octa-2,7-dienoxy]-1,2-benzothiazole
PubChem CID22446490
Molecular FormulaC16H19NOS
Molecular Weight273.40 g/mol
Exact Mass273.12
IUPAC Name3-methyl-6-[(2E)-octa-2,7-dienoxy]-1,2-benzothiazole
SMILESC=CCCC/C=C/COc1ccc2c(C)nsc2c1
InChIInChI=1S/C16H19NOS/c1-3-4-5-6-7-8-11-18-14-9-10-15-13(2)17-19-16(15)12-14/h3,7-10,12H,1,4-6,11H2,2H3/b8-7+
InChIKeyVQTQTEOJXXRCOZ-BQYQJAHWSA-N
XLogP4.90
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 445992
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CID 57398501
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CID 592150
CID 592150
CID 13952025
CID 13952025
CID 198771
CID 198771
CID 14086969
CID 14086969
CID 12607085
CID 12607085
CID 56619872
CID 56619872
CID 102173718
CID 102173718
CID 10178751
CID 10178751
CID 22313945
CID 22313945
CID 22313952
CID 22313952

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[(2E)-octa-2,7-dienoxy]-1,2-benzothiazole?
The IUPAC name of 3-methyl-6-[(2E)-octa-2,7-dienoxy]-1,2-benzothiazole (CID 22446490) is 3-methyl-6-[(2E)-octa-2,7-dienoxy]-1,2-benzothiazole.
What is the SMILES notation for 3-methyl-6-[(2E)-octa-2,7-dienoxy]-1,2-benzothiazole?
The canonical SMILES for 3-methyl-6-[(2E)-octa-2,7-dienoxy]-1,2-benzothiazole is C=CCCC/C=C/COc1ccc2c(C)nsc2c1.
What is the InChIKey of 3-methyl-6-[(2E)-octa-2,7-dienoxy]-1,2-benzothiazole?
The InChIKey is VQTQTEOJXXRCOZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H19NOS/c1-3-4-5-6-7-8-11-18-14-9-10-15-13(2)17-19-16(15)12-14/h3,7-10,12H,1,4-6,11H2,2H3/b8-7+.
What are the key properties of 3-methyl-6-[(2E)-octa-2,7-dienoxy]-1,2-benzothiazole?
3-methyl-6-[(2E)-octa-2,7-dienoxy]-1,2-benzothiazole has a molecular weight of 273.40 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[(2E)-octa-2,7-dienoxy]-1,2-benzothiazole is sourced from PubChem (CID 22446490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).