2-[(E,4S,5S)-5-methoxy-2,4-dimethyl-6-phenylhex-2-enyl]sulfonyl-1,3-benzothiazole

C22H25NO3S2 — CID 102124095

IUPAC2-[(E,4S,5S)-5-methoxy-2,4-dimethyl-6-phenylhex-2-enyl]sulfonyl-1,3-benzothiazole
SMILESCO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(\C)CS(=O)(=O)c1nc2ccccc2s1
InChIInChI=1S/C22H25NO3S2/c1-16(13-17(2)20(26-3)14-18-9-5-4-6-10-18)15-28(24,25)22-23-19-11-7-8-12-21(19)27-22/h4-13,17,20H,14-15H2,1-3H3/b16-13+/t17-,20-/m0/s1
InChIKeyLBGVFVZCUPDHRT-AWZJPIPXSA-N
MW415.58 g/mol
LogP4.91
Rot. Bonds8

About 2-[(E,4S,5S)-5-methoxy-2,4-dimethyl-6-phenylhex-2-enyl]sulfonyl-1,3-benzothiazole

2-[(E,4S,5S)-5-methoxy-2,4-dimethyl-6-phenylhex-2-enyl]sulfonyl-1,3-benzothiazole (PubChem CID 102124095) has the molecular formula C22H25NO3S2 and a molecular weight of 415.58 g/mol. Its IUPAC name is 2-[(E,4S,5S)-5-methoxy-2,4-dimethyl-6-phenylhex-2-enyl]sulfonyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(E,4S,5S)-5-methoxy-2,4-dimethyl-6-phenylhex-2-enyl]sulfonyl-1,3-benzothiazole
PubChem CID102124095
Molecular FormulaC22H25NO3S2
Molecular Weight415.58 g/mol
Exact Mass415.13
IUPAC Name2-[(E,4S,5S)-5-methoxy-2,4-dimethyl-6-phenylhex-2-enyl]sulfonyl-1,3-benzothiazole
SMILESCO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(\C)CS(=O)(=O)c1nc2ccccc2s1
InChIInChI=1S/C22H25NO3S2/c1-16(13-17(2)20(26-3)14-18-9-5-4-6-10-18)15-28(24,25)22-23-19-11-7-8-12-21(19)27-22/h4-13,17,20H,14-15H2,1-3H3/b16-13+/t17-,20-/m0/s1
InChIKeyLBGVFVZCUPDHRT-AWZJPIPXSA-N
XLogP4.91
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(E,4S,5S)-5-methoxy-2,4-dimethyl-6-phenylhex-2-enyl]sulfonyl-1,3-benzothiazole with MolForge

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Related Compounds

[(E,2S,3S)-6-diphenylphosphoryl-2-methoxy-3,5-dimethylhex-4-enyl]benzene
CID 102124094
methyl (2R)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropanoate
CID 101477114
(6-bromo-2-methoxy-3,5-dimethylhex-4-enyl)benzene
CID 71340439
[(E,2S,3S,4S,8R)-9-(1,3-benzothiazol-2-ylsulfonyl)-3-methoxy-4,6,8-trimethylnon-5-en-2-yl]oxy-tert-butyl-dimethylsilane
CID 11060439
[(E,2R,3S,4S,8S)-9-(1,3-benzothiazol-2-ylsulfonyl)-3-methoxy-4,6,8-trimethylnon-5-en-2-yl]oxy-tert-butyl-dimethylsilane
CID 640706
2-(1,3-benzothiazol-2-ylsulfonyl)-1-[4-[2-(1,3-benzothiazol-2-ylsulfonyl)acetyl]phenyl]ethanone
CID 3530189
N-phenylmethoxy-1,3-benzothiazole-2-sulfonamide
CID 69015020
2-[(2Z,4E)-3-methylhexa-2,4-dienyl]sulfonyl-1,3-benzothiazole
CID 135132913
tert-butyl N-[4-[(E)-4-(1,3-benzothiazol-2-ylsulfonyl)-3-methylbut-2-enyl]cyclohexyl]carbamate
CID 25132204
2-prop-2-enylsulfonyl-1,3-benzothiazole
CID 701066
2-(1-phenylethylsulfonyl)-1,3-benzothiazole
CID 13383609
[(3S,4S)-6-(1,3-benzothiazol-2-ylsulfonyl)-4-methyl-1-phenylmethoxyhexan-3-yl]oxy-tert-butyl-dimethylsilane
CID 50915696

Frequently Asked Questions

What is the IUPAC name of 2-[(E,4S,5S)-5-methoxy-2,4-dimethyl-6-phenylhex-2-enyl]sulfonyl-1,3-benzothiazole?
The IUPAC name of 2-[(E,4S,5S)-5-methoxy-2,4-dimethyl-6-phenylhex-2-enyl]sulfonyl-1,3-benzothiazole (CID 102124095) is 2-[(E,4S,5S)-5-methoxy-2,4-dimethyl-6-phenylhex-2-enyl]sulfonyl-1,3-benzothiazole.
What is the SMILES notation for 2-[(E,4S,5S)-5-methoxy-2,4-dimethyl-6-phenylhex-2-enyl]sulfonyl-1,3-benzothiazole?
The canonical SMILES for 2-[(E,4S,5S)-5-methoxy-2,4-dimethyl-6-phenylhex-2-enyl]sulfonyl-1,3-benzothiazole is CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(\C)CS(=O)(=O)c1nc2ccccc2s1.
What is the InChIKey of 2-[(E,4S,5S)-5-methoxy-2,4-dimethyl-6-phenylhex-2-enyl]sulfonyl-1,3-benzothiazole?
The InChIKey is LBGVFVZCUPDHRT-AWZJPIPXSA-N. The full InChI is InChI=1S/C22H25NO3S2/c1-16(13-17(2)20(26-3)14-18-9-5-4-6-10-18)15-28(24,25)22-23-19-11-7-8-12-21(19)27-22/h4-13,17,20H,14-15H2,1-3H3/b16-13+/t17-,20-/m0/s1.
What are the key properties of 2-[(E,4S,5S)-5-methoxy-2,4-dimethyl-6-phenylhex-2-enyl]sulfonyl-1,3-benzothiazole?
2-[(E,4S,5S)-5-methoxy-2,4-dimethyl-6-phenylhex-2-enyl]sulfonyl-1,3-benzothiazole has a molecular weight of 415.58 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,4S,5S)-5-methoxy-2,4-dimethyl-6-phenylhex-2-enyl]sulfonyl-1,3-benzothiazole is sourced from PubChem (CID 102124095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).