2-[(2Z,4E)-3-methylhexa-2,4-dienyl]sulfonyl-1,3-benzothiazole

C14H15NO2S2 — CID 135132913

IUPAC2-[(2Z,4E)-3-methylhexa-2,4-dienyl]sulfonyl-1,3-benzothiazole
SMILESC/C=C/C(C)=C\CS(=O)(=O)c1nc2ccccc2s1
InChIInChI=1S/C14H15NO2S2/c1-3-6-11(2)9-10-19(16,17)14-15-12-7-4-5-8-13(12)18-14/h3-9H,10H2,1-2H3/b6-3+,11-9-
InChIKeyFMWRWKRQHMKCST-LZNORFLLSA-N
MW293.41 g/mol
LogP3.59
Rot. Bonds4

About 2-[(2Z,4E)-3-methylhexa-2,4-dienyl]sulfonyl-1,3-benzothiazole

2-[(2Z,4E)-3-methylhexa-2,4-dienyl]sulfonyl-1,3-benzothiazole (PubChem CID 135132913) has the molecular formula C14H15NO2S2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 2-[(2Z,4E)-3-methylhexa-2,4-dienyl]sulfonyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(2Z,4E)-3-methylhexa-2,4-dienyl]sulfonyl-1,3-benzothiazole
PubChem CID135132913
Molecular FormulaC14H15NO2S2
Molecular Weight293.41 g/mol
Exact Mass293.05
IUPAC Name2-[(2Z,4E)-3-methylhexa-2,4-dienyl]sulfonyl-1,3-benzothiazole
SMILESC/C=C/C(C)=C\CS(=O)(=O)c1nc2ccccc2s1
InChIInChI=1S/C14H15NO2S2/c1-3-6-11(2)9-10-19(16,17)14-15-12-7-4-5-8-13(12)18-14/h3-9H,10H2,1-2H3/b6-3+,11-9-
InChIKeyFMWRWKRQHMKCST-LZNORFLLSA-N
XLogP3.59
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]sulfonyl-1,3-benzothiazole
CID 177250694
2-prop-2-enylsulfonyl-1,3-benzothiazole
CID 701066
2-(1,3-benzothiazol-2-ylsulfonyl)-1-[4-[2-(1,3-benzothiazol-2-ylsulfonyl)acetyl]phenyl]ethanone
CID 3530189
(E)-5-(1,3-benzothiazol-2-ylsulfonyl)pent-2-en-1-ol
CID 46177813
2-[1,3-benzothiazol-2-ylsulfonyl(dideuterio)methyl]-1,3-benzothiazole
CID 56955628
2-(cyclopropylmethylsulfonyl)-1,3-benzothiazole
CID 18697962
2-[(5-methylpyrimidin-2-yl)methylsulfonyl]-1,3-benzothiazole
CID 165097232
2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylsulfonyl]-1,3-benzothiazole
CID 11313020
methyl (2R)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropanoate
CID 101477114
N-(1,3-benzothiazol-2-ylsulfonyl)-N-prop-2-enylacetamide
CID 175248868
ethane;2-(1,3-thiazol-2-ylmethylsulfonyl)-1,3-benzothiazole
CID 144623676
potassium;1,3-benzothiazole-2-sulfonate;hydrate
CID 44726049

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,4E)-3-methylhexa-2,4-dienyl]sulfonyl-1,3-benzothiazole?
The IUPAC name of 2-[(2Z,4E)-3-methylhexa-2,4-dienyl]sulfonyl-1,3-benzothiazole (CID 135132913) is 2-[(2Z,4E)-3-methylhexa-2,4-dienyl]sulfonyl-1,3-benzothiazole.
What is the SMILES notation for 2-[(2Z,4E)-3-methylhexa-2,4-dienyl]sulfonyl-1,3-benzothiazole?
The canonical SMILES for 2-[(2Z,4E)-3-methylhexa-2,4-dienyl]sulfonyl-1,3-benzothiazole is C/C=C/C(C)=C\CS(=O)(=O)c1nc2ccccc2s1.
What is the InChIKey of 2-[(2Z,4E)-3-methylhexa-2,4-dienyl]sulfonyl-1,3-benzothiazole?
The InChIKey is FMWRWKRQHMKCST-LZNORFLLSA-N. The full InChI is InChI=1S/C14H15NO2S2/c1-3-6-11(2)9-10-19(16,17)14-15-12-7-4-5-8-13(12)18-14/h3-9H,10H2,1-2H3/b6-3+,11-9-.
What are the key properties of 2-[(2Z,4E)-3-methylhexa-2,4-dienyl]sulfonyl-1,3-benzothiazole?
2-[(2Z,4E)-3-methylhexa-2,4-dienyl]sulfonyl-1,3-benzothiazole has a molecular weight of 293.41 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,4E)-3-methylhexa-2,4-dienyl]sulfonyl-1,3-benzothiazole is sourced from PubChem (CID 135132913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).